High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scala...High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.展开更多
In order to identify the uncertain parameters of a bolted joint finite element model,a simple and applicable way of parameter identification is introduced.By utilizing numerical simulation with the Abaqus software and...In order to identify the uncertain parameters of a bolted joint finite element model,a simple and applicable way of parameter identification is introduced.By utilizing numerical simulation with the Abaqus software and experimental investigation with the MTS material testing system,the tangential force-displacement curves that reflect the characteristics of the bolted joint were acquired.On the basis of this,by employing the response surface methodology（RSM）and genetic algorithms（GAs）,parameters in the FEM model were identified.The force-displacement curves by both virtual and experimental approaches are well correlated at the end.This phenomenon-based parameter identification method may help facilitate precise prediction of complex jointed connection structures.展开更多
Existing sequential parameter estimation methods use the acoustic pressure of a line array as observations. The modal dispersion curves are employed to estimate the sound speed profile（SSP） and geoacoustic parameter...Existing sequential parameter estimation methods use the acoustic pressure of a line array as observations. The modal dispersion curves are employed to estimate the sound speed profile（SSP） and geoacoustic parameters based on the ensemble Kalman filter. The warping transform is implemented to the signals received by a single hydrophone to obtain the dispersion curves. The experimental data are collected at a range-independent shallow water site in the South China Sea. The results indicate that the SSPs are well estimated and the geoacoustic parameters are also well determined. Comparisons of the observed and estimated modal dispersion curves show good agreement.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 potential energy curve （PEC） of HI（X^1∑^＋） molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference config...The potential energy curve （PEC） of HI（X^1∑^＋） molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEG of HI（X^1∑^＋）, the spectroscopic parameters of three isotopes, HI（X1E＋）, DI（X^1∑^＋） and TI（X^1∑^＋）, are determined in the present work. For the HI（X^1∑^＋）, the values of Do, De, Re, ωe, ωeχe, αe and Be are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI （X^1∑^＋）, the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI （X^1∑^＋）, the values of Do, De, Re, ωe, ωeχe, αe and Be are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI（X^1∑^＋） molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero （J = 0）. For each vibrational state, vibrational level G（v）, inertial rotation constant By and centrifugal distortion constant Dv are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.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
Temperature control curve is the key to achieving temperature control and crack prevention of high concrete dam during construction,and its rationality depends on the accurate measurement of temperature stress.With th...Temperature control curve is the key to achieving temperature control and crack prevention of high concrete dam during construction,and its rationality depends on the accurate measurement of temperature stress.With the simulation testing machine for the temperature stress,in the present study,we carried out the deformation process tests of concrete under three temperature curves:convex,straight and concave.Besides,we not only measured the early-age elastic modulus,creep parameters and stress process,but also proposed the preferred type.The results show that at early age,higher temperature always leads to greater elastic modulus and smaller creep.However,the traditional indoor experiments have underestimated the elastic modulus and creep development at early age,which makes the calculated value of temperature stress too small,thus increasing the cracking risk.In this study,the stress values of the three curves calculated based on the strain and early-age parameters are in good agreement with the temperature stress measured by the temperature stress testing machine,which verifies the method accuracy.When the temperature changes along the concave curve,the law of stress development is in consistent with that of strength.Under this condition,the stress fluctuation is small and the crack prevention safety of the concave type is higher,so the concave type is better.The test results provide a reliable basis and support for temperature control curve design and optimization of concrete dams.展开更多
The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The P...The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.展开更多
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11147158,91221301,and 11264020)
文摘High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.
基金Supported by National Defense Pre-Research Foundation of China(104010205)
文摘In order to identify the uncertain parameters of a bolted joint finite element model,a simple and applicable way of parameter identification is introduced.By utilizing numerical simulation with the Abaqus software and experimental investigation with the MTS material testing system,the tangential force-displacement curves that reflect the characteristics of the bolted joint were acquired.On the basis of this,by employing the response surface methodology（RSM）and genetic algorithms（GAs）,parameters in the FEM model were identified.The force-displacement curves by both virtual and experimental approaches are well correlated at the end.This phenomenon-based parameter identification method may help facilitate precise prediction of complex jointed connection structures.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11434012,11774374,11404366 and41561144006
文摘Existing sequential parameter estimation methods use the acoustic pressure of a line array as observations. The modal dispersion curves are employed to estimate the sound speed profile（SSP） and geoacoustic parameters based on the ensemble Kalman filter. The warping transform is implemented to the signals received by a single hydrophone to obtain the dispersion curves. The experimental data are collected at a range-independent shallow water site in the South China Sea. The results indicate that the SSPs are well estimated and the geoacoustic parameters are also well determined. Comparisons of the observed and estimated modal dispersion curves show good agreement.
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.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10874064)the Program for Science and Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008)
文摘The potential energy curve （PEC） of HI（X^1∑^＋） molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEG of HI（X^1∑^＋）, the spectroscopic parameters of three isotopes, HI（X1E＋）, DI（X^1∑^＋） and TI（X^1∑^＋）, are determined in the present work. For the HI（X^1∑^＋）, the values of Do, De, Re, ωe, ωeχe, αe and Be are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI （X^1∑^＋）, the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI （X^1∑^＋）, the values of Do, De, Re, ωe, ωeχe, αe and Be are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI（X^1∑^＋） molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero （J = 0）. For each vibrational state, vibrational level G（v）, inertial rotation constant By and centrifugal distortion constant Dv are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.
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National Key R&D Plan Project(No.2021YFC3090102)。
文摘Temperature control curve is the key to achieving temperature control and crack prevention of high concrete dam during construction,and its rationality depends on the accurate measurement of temperature stress.With the simulation testing machine for the temperature stress,in the present study,we carried out the deformation process tests of concrete under three temperature curves:convex,straight and concave.Besides,we not only measured the early-age elastic modulus,creep parameters and stress process,but also proposed the preferred type.The results show that at early age,higher temperature always leads to greater elastic modulus and smaller creep.However,the traditional indoor experiments have underestimated the elastic modulus and creep development at early age,which makes the calculated value of temperature stress too small,thus increasing the cracking risk.In this study,the stress values of the three curves calculated based on the strain and early-age parameters are in good agreement with the temperature stress measured by the temperature stress testing machine,which verifies the method accuracy.When the temperature changes along the concave curve,the law of stress development is in consistent with that of strength.Under this condition,the stress fluctuation is small and the crack prevention safety of the concave type is higher,so the concave type is better.The test results provide a reliable basis and support for temperature control curve design and optimization of concrete dams.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 10974078)the Program for Scientific Research Innova-tion Team in Colleges and Universities of Shandong Province,China
文摘The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.
