The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by ...The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.展开更多
The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All o...The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.展开更多
The self-excited second harmonic in radio-frequency capacitively coupled plasma was significantly enhanced by adjusting the external variable capacitor.At a lower pressure of 3 Pa,the excitation of the second harmonic...The self-excited second harmonic in radio-frequency capacitively coupled plasma was significantly enhanced by adjusting the external variable capacitor.At a lower pressure of 3 Pa,the excitation of the second harmonic caused an abnormal transition of the electron energy probability function,resulting in abrupt changes in the electron density and temperature.Such changes in the electron energy probability function as well as the electron density and temperature were not observed at the higher pressure of 16 Pa under similar harmonic changes.The phenomena are related to the influence of the second harmonic on stochastic heating,which is determined by both amplitude and the relative phase of the harmonics.The results suggest that the self-excited high-order harmonics must be considered in practical applications of lowpressure radio-frequency capacitively coupled plasmas.展开更多
Precise knowledge of the nuclear symmetry energy can be tentatively calibrated using multimessenger constraints.The neutron skin thickness of a heavy nucleus is one of the most sensitive indicators for probing the iso...Precise knowledge of the nuclear symmetry energy can be tentatively calibrated using multimessenger constraints.The neutron skin thickness of a heavy nucleus is one of the most sensitive indicators for probing the isovector components of effective interactions in asymmetric nuclear matter.Recent studies have suggested that the experimental data from the CREX and PREX2 collaborations are not mutually compatible with existing nuclear models.In this study,we review the quantification of the slope parameter of the symmetry energy L from the neutron skin thicknesses of^(48)Ca and^(208)Pb.Skyrme energy density functionals classified by various isoscalar incompressibility coefficients K were employed to evaluate the bulk properties of finite nuclei.The calculated results suggest that the slope parameter L deduced from^(208)Pb is sensitive to the compression modulus of symmetric nuclear matter,but not that from^(48)Ca.The effective parameter sets classified by K=220 MeV can provide an almost overlapping range of L from^(48)Ca and^(208)Pb.展开更多
The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a ...The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.展开更多
The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all o...The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.展开更多
With the rapid development of large-scale regional interconnected power grids,the risk of cascading failures under extreme condi-tions,such as natural disasters and military strikes,has increased significantly.To enha...With the rapid development of large-scale regional interconnected power grids,the risk of cascading failures under extreme condi-tions,such as natural disasters and military strikes,has increased significantly.To enhance the response capability of power systems to extreme events,this study focuses on a method for generator coherency detection.To overcome the shortcomings of the traditional slow coherency method,this paper introduces a novel coherent group identification algorithm based on the theory of nonlinear dynam-ical systems.By analyzing the changing trend of the Euclidean norm of the state variable derivatives in the reduced system,the algorithm can accurately identify the magnitude of the disturbances.Based on the slow coherency methods,the algorithm can correctly recognize coherent generator groups by analyzing system characteristics under varying disturbance magnitudes.This improvement enhances the applicability and accuracy of the coherency detection algorithm under extreme conditions,providing support for emergency control and protection in the power system.Simulations and comparison analyses on IEEE 39-bus system are conducted to validate the accuracy and superiority of the proposed coherent generator group identification method under extreme conditions.展开更多
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har...In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.展开更多
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada...The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.展开更多
The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR s...The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.展开更多
The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per...The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per minute） and high durability. Due to the indispensable effects of the primary electron in gas discharge, it is important to experimentally clarify the electron energy structure within the ion source of the ECRIT through analyzing the electron energy distribution function （EEDF） of the plasma inside the thruster. In this article the Langmuir probe diagnosing method was used to diagnose the EEDF, from which the effective electron temperature, plasma density and the electron energy probability function （EEPF） were deduced. The experimental results show that the magnetic field influences the curves of EEDF and EEPF and make the effective plasma parameter nonuniform. The diagnosed electron temperature and density from sample points increased from 4 eV/2 ×10^16 m-3 to 10 eV/4×10^16 m-3 with increasing distances from both the axis and the screen grid of the ion source. Electron temperature and density peaking near the wall coincided with the discharge process. However, a double Maxwellian electron distribution was unexpectedly observed at the position near the axis of the ion source and about 30 mm from the screen grid. Besides, the double Maxwellian electron distribution was more likely to emerge at high power and a low gas flow rate. These phenomena were believed to relate to the arrangements of the gas inlets and the magnetic field where the double Maxwellian electron distribution exits. The results of this research may enhance the understanding of the plasma generation process in the ion source of this type and help to improve its performance.展开更多
This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the bas...This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell^Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.展开更多
This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments...This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.展开更多
Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE fu...Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE functional estimator for a one-dimensional (1D) extended system using a machine learning method. Our end-to-end solution combines the dimensionality reduction method with the Gaussian process regression, and simple scaling method to adapt to various 1D lattices. In addition to reaching chemical accuracy in KE calculation, our estimator also performs well on KE functional derivative prediction. Integrating this machine learning KE functional into the current orbital free density functional theory scheme is able to provide us with expected ground state electron density.展开更多
By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO mol...By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.展开更多
In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.40...In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.展开更多
In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit ...In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit is applied to improve the power transfer efficiency at high RF power,and the effect of the parallel resonance on the electron energy distribution function(EEDF)is investigated in a 60 MHz CCP.The CCP consists of a power feed line,the electrodes,and plasma.The reactance of the CCP is positive at 60 MHz and acts like an inductive load.A vacuum variable capacitor(VVC)is connected in parallel with the inductive load,and then the parallel resonance between the VVC and the inductive load can be achieved.As the capacitance of the VVC approaches the parallel resonance condition,the equivalent resistance of the parallel circuit is considerably larger than that without the VVC,and the current flowing through the matching network is greatly reduced.Therefore,the power transfer efficiency of the discharge is improved from 76%,70%,and 68%to 81%,77%,and 76%at RF powers of 100 W,150 W,and 200 W,respectively.At parallel resonance conditions,the electron heating in bulk plasma is enhanced,which cannot be achieved without the VVC even at the higher RF powers.This enhancement of electron heating results in the evolution of the shape of the EEDF from a biMaxwellian distribution to a distribution with the smaller temperature difference between high-energy electrons and low-energy electrons.Due to the parallel resonance effect,the electron density increases by approximately 4%,18%,and 21%at RF powers of 100 W,150 W,and 200 W,respectively.展开更多
This paper investigates the electron-vibrational（e-V）energy exchange in nitrogencontaining plasma,which is very efficient in the case of gas discharge and high speed flow.Based on Harmonic oscillator approximation a...This paper investigates the electron-vibrational（e-V）energy exchange in nitrogencontaining plasma,which is very efficient in the case of gas discharge and high speed flow.Based on Harmonic oscillator approximation and the assumption of the e-V relaxation through a continuous series of Boltzmann distributions over the vibrational states,an analytic approach is derived from the proposed scaling relation of e-V transition rates.A full kinetic model is then investigated by numerically solving the state-to-state master equation for all vibrational levels.The analytical approach leads to a Landau-Teller（LT）-type equation for relaxation of vibrational energy,and predicts the relaxation time on the right order of magnitude.By comparison with the kinetic model,the LT-type equation is valid in typical electron temperatures in gas discharge.However,the analytical approach is not capable of describing the vibrational distribution function during the e-V process in which a full kinetic model is required.展开更多
In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2II...In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.展开更多
We examine the energy function with respect to the zeros of exceptional Hermite polynomials. The localization of the eigenvalues of the Hessian is given in the general case.In some special arrangements we have a more ...We examine the energy function with respect to the zeros of exceptional Hermite polynomials. The localization of the eigenvalues of the Hessian is given in the general case.In some special arrangements we have a more precise result on the behavior of the energy function. Finally we investigate the energy function with respect to the regular zeros of the exceptional Hermite polynomials.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the National Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 2007140015）. We heartily thank Professor Zhu Zheng-Hem of Sichuan University for his helpful discussion about the reasonable dissociation stages of these calculations limits during the planning
文摘The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.
文摘The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.
文摘The self-excited second harmonic in radio-frequency capacitively coupled plasma was significantly enhanced by adjusting the external variable capacitor.At a lower pressure of 3 Pa,the excitation of the second harmonic caused an abnormal transition of the electron energy probability function,resulting in abrupt changes in the electron density and temperature.Such changes in the electron energy probability function as well as the electron density and temperature were not observed at the higher pressure of 16 Pa under similar harmonic changes.The phenomena are related to the influence of the second harmonic on stochastic heating,which is determined by both amplitude and the relative phase of the harmonics.The results suggest that the self-excited high-order harmonics must be considered in practical applications of lowpressure radio-frequency capacitively coupled plasmas.
基金supported partly by the National Key R&D Program of China(No.2023YFA1606401)the National Natural Science Foundation of China(Nos.12135004,11635003,11961141004,12047513)+1 种基金the support of the National Natural Science Foundation of China(Nos.12275025 and 11975096)the Fundamental Research Funds for the Central Universities(No.2020NTST06)。
文摘Precise knowledge of the nuclear symmetry energy can be tentatively calibrated using multimessenger constraints.The neutron skin thickness of a heavy nucleus is one of the most sensitive indicators for probing the isovector components of effective interactions in asymmetric nuclear matter.Recent studies have suggested that the experimental data from the CREX and PREX2 collaborations are not mutually compatible with existing nuclear models.In this study,we review the quantification of the slope parameter of the symmetry energy L from the neutron skin thicknesses of^(48)Ca and^(208)Pb.Skyrme energy density functionals classified by various isoscalar incompressibility coefficients K were employed to evaluate the bulk properties of finite nuclei.The calculated results suggest that the slope parameter L deduced from^(208)Pb is sensitive to the compression modulus of symmetric nuclear matter,but not that from^(48)Ca.The effective parameter sets classified by K=220 MeV can provide an almost overlapping range of L from^(48)Ca and^(208)Pb.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151)
文摘The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.
基金supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 11374132)the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province,China
文摘The potential energy curves （PECs） of X2∑ and A2П states of the CN molecule have been calculated with the multi- reference configuration interaction method and the aug-cc-pwCVSZ basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrrdinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.
基金supported by National Natural Science Foundation of China(Grant No:52477133)Science and Technology Project of China Southern Power Grid(Grant No.GDKJXM20231178(036100KC23110012)+1 种基金GDKJXM20240389(030000KC24040053))Sanya Yazhou Bay Science and Technology City(Grant No:SKJC-JYRC-2024-66).
文摘With the rapid development of large-scale regional interconnected power grids,the risk of cascading failures under extreme condi-tions,such as natural disasters and military strikes,has increased significantly.To enhance the response capability of power systems to extreme events,this study focuses on a method for generator coherency detection.To overcome the shortcomings of the traditional slow coherency method,this paper introduces a novel coherent group identification algorithm based on the theory of nonlinear dynam-ical systems.By analyzing the changing trend of the Euclidean norm of the state variable derivatives in the reduced system,the algorithm can accurately identify the magnitude of the disturbances.Based on the slow coherency methods,the algorithm can correctly recognize coherent generator groups by analyzing system characteristics under varying disturbance magnitudes.This improvement enhances the applicability and accuracy of the coherency detection algorithm under extreme conditions,providing support for emergency control and protection in the power system.Simulations and comparison analyses on IEEE 39-bus system are conducted to validate the accuracy and superiority of the proposed coherent generator group identification method under extreme conditions.
文摘In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）, Henan Innovation for University Prominent Research Talents （2006KYCX002） and the Natural Science Foundation of Henan Province, China （Grant No 2006140008）.Acknowledgment The authors would like to heartily thank Professor Zhu Z H, of Sichuan University, for his helpful discussion about the reasonable dissociation limits at the planning stages of these calculations.
文摘The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11147158 and 11264020the Jiangxi Province Natural Science Foundation under Grant No 2010GQW0031the Jiangxi Province Scientific Research Program of the Education Bureau under Grant No GJJ12483
文摘The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.
基金supported by National Natural Science Foundation of China(No.11475137)
文摘The ion source of the electron cyclotron resonance ion thruster （ECRIT） extracts ions from its ECR plasma to generate thrust, and has the property of low gas consumption （2 seem, standard-state cubic centimeter per minute） and high durability. Due to the indispensable effects of the primary electron in gas discharge, it is important to experimentally clarify the electron energy structure within the ion source of the ECRIT through analyzing the electron energy distribution function （EEDF） of the plasma inside the thruster. In this article the Langmuir probe diagnosing method was used to diagnose the EEDF, from which the effective electron temperature, plasma density and the electron energy probability function （EEPF） were deduced. The experimental results show that the magnetic field influences the curves of EEDF and EEPF and make the effective plasma parameter nonuniform. The diagnosed electron temperature and density from sample points increased from 4 eV/2 ×10^16 m-3 to 10 eV/4×10^16 m-3 with increasing distances from both the axis and the screen grid of the ion source. Electron temperature and density peaking near the wall coincided with the discharge process. However, a double Maxwellian electron distribution was unexpectedly observed at the position near the axis of the ion source and about 30 mm from the screen grid. Besides, the double Maxwellian electron distribution was more likely to emerge at high power and a low gas flow rate. These phenomena were believed to relate to the arrangements of the gas inlets and the magnetic field where the double Maxwellian electron distribution exits. The results of this research may enhance the understanding of the plasma generation process in the ion source of this type and help to improve its performance.
基金Project supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006)
文摘This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell^Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.
基金supported by the Basic Research Program of Education Bureau of Henan Province,China (Grant No.2010A140008)the National Natural Science Foundation of China (Grant No.10774039)the Natural Science Foundation of Henan Province,China (Grant No.092300410249)
文摘This paper applies the density functional theory method to optimise the structure for X3A state of TiO molecule with the basis sets 6-31G, 6-31＋＋G and 6-311G^＊＊. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31＋＋G is most suitable for the optimal structure calculations of X3A state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31＋＋G method for the ground state, then it uses a least square fitted to Murrell-Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.
基金Supported by the Hong Kong Research Grants Council (Project No.GRF16300918)the National Key R&D Program of China(Grant Nos.2016YFA0300603 and 2016YFA0302400)the National Natural Science Foundation of China (Grant No.11774398)。
文摘Kinetic energy(KE) functional is crucial to speed up density functional theory calculation. However, deriving it accurately through traditional physics reasoning is challenging. We develop a generally applicable KE functional estimator for a one-dimensional (1D) extended system using a machine learning method. Our end-to-end solution combines the dimensionality reduction method with the Gaussian process regression, and simple scaling method to adapt to various 1D lattices. In addition to reaching chemical accuracy in KE calculation, our estimator also performs well on KE functional derivative prediction. Integrating this machine learning KE functional into the current orbital free density functional theory scheme is able to provide us with expected ground state electron density.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10974139 and 10964002)the Natural Science Foundation of Hainan Province,China(Grant No.110001)+3 种基金Guizhou Province,China(Grant No.[2009]2066)the Scientific Research Foundation by Zhejiang University of Technology,China(Grant No.109003729)the Science-Technology Foundation of Sichuan Province,China(Grant No.09ZQ026-049)the Fund of Aiding Elites' Research Condition of Guizhou Province, China(Grant No.TZJF-2008-42)
文摘By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.
基金Project supported by the National Natural Science Foundation of China and CAEP （Grant No 10676025）, by the scientific project of Jiangxi education departments of China （Grant Nos 2006261 and 2006236）, and by the Research Funds of College of Jinggangshan, China （Grant No JZ0616）.
文摘In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.
基金supported by the National Research Foundation of Korea(Nos.NRF-2019M1A7A1A03087579 and NRF-2021R1I1A1A01050312)the Ministry of Trade,Industry&Energy(Nos.20011226 and 20009415)。
文摘In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit is applied to improve the power transfer efficiency at high RF power,and the effect of the parallel resonance on the electron energy distribution function(EEDF)is investigated in a 60 MHz CCP.The CCP consists of a power feed line,the electrodes,and plasma.The reactance of the CCP is positive at 60 MHz and acts like an inductive load.A vacuum variable capacitor(VVC)is connected in parallel with the inductive load,and then the parallel resonance between the VVC and the inductive load can be achieved.As the capacitance of the VVC approaches the parallel resonance condition,the equivalent resistance of the parallel circuit is considerably larger than that without the VVC,and the current flowing through the matching network is greatly reduced.Therefore,the power transfer efficiency of the discharge is improved from 76%,70%,and 68%to 81%,77%,and 76%at RF powers of 100 W,150 W,and 200 W,respectively.At parallel resonance conditions,the electron heating in bulk plasma is enhanced,which cannot be achieved without the VVC even at the higher RF powers.This enhancement of electron heating results in the evolution of the shape of the EEDF from a biMaxwellian distribution to a distribution with the smaller temperature difference between high-energy electrons and low-energy electrons.Due to the parallel resonance effect,the electron density increases by approximately 4%,18%,and 21%at RF powers of 100 W,150 W,and 200 W,respectively.
基金supported by National Natural Science Foundation of China(No.11505015)the National High-Tech Research and Development Program of China(863 Program)
文摘This paper investigates the electron-vibrational（e-V）energy exchange in nitrogencontaining plasma,which is very efficient in the case of gas discharge and high speed flow.Based on Harmonic oscillator approximation and the assumption of the e-V relaxation through a continuous series of Boltzmann distributions over the vibrational states,an analytic approach is derived from the proposed scaling relation of e-V transition rates.A full kinetic model is then investigated by numerically solving the state-to-state master equation for all vibrational levels.The analytical approach leads to a Landau-Teller（LT）-type equation for relaxation of vibrational energy,and predicts the relaxation time on the right order of magnitude.By comparison with the kinetic model,the LT-type equation is valid in typical electron temperatures in gas discharge.However,the analytical approach is not capable of describing the vibrational distribution function during the e-V process in which a full kinetic model is required.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）,the Key Program of Science and Technology Research of Education Ministry, China （Grant No 206084）, Innovation Talents of Institution of Higher Education of Henan Province, China （Grant No 2006KYCX002）, the Natural Science Foundation of Education Bureau of Henan Province, China （Grant No 200510476004）.
文摘In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S2^- and S3^- have been calculated at QCISD/6-311＋＋G（3d2f） and B3P86/6-311＋＋G（3d2f） level. The S2^- ground state is of 2IIg, the S3^- ground state is of 2B1 and S3^- has a bent （C2v） structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S3^- ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S2^- has been derived according to the ab initio data through the least- squares fitting. The force constants and spectroscopic data for S2^- have been calculated, then compared with other theoretical data. The analytical potential energy function of S3^- have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.
基金Supported by Hungarian National Foundation for Scientific Research,Grant No.K-100461
文摘We examine the energy function with respect to the zeros of exceptional Hermite polynomials. The localization of the eigenvalues of the Hessian is given in the general case.In some special arrangements we have a more precise result on the behavior of the energy function. Finally we investigate the energy function with respect to the regular zeros of the exceptional Hermite polynomials.
