Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels ...Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels is assumed in the two calculation methods. The results obtained by two methods are displayed for four sorts of diatomic molecules, 02, N2, OH and NO, that are present in humid air plasmas. The calculation method of density for the electronically excited states is developed. Finally, a method to calculate the partition functions for simulating the non-normalized diatomic spectra is discussed.展开更多
It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictl...It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictly tested by molecular dynamic （MD） simulations on Ar atoms in both dense gaseous and liquid states. The outcomes from the method on the internal energy and the work of isothermal expansion （and therefore the free energy） are in good agreement with the MD simulations, suggesting the method would be immediately applied in vast areas.展开更多
The total internal partition sums were calculated in the product approximation at temperatures up to 5000 K for the asymptotic asymmetric-top HO2 molecule. The calculations of the rotational partition function and the...The total internal partition sums were calculated in the product approximation at temperatures up to 5000 K for the asymptotic asymmetric-top HO2 molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with -0.14% at 296 K. Using the calculated partition functions, we have calculated the line intensities of υ2 band of HO2 at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000 K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of υ2 band of the asymptotic asymmetric-top HO2 molecule at 4000 and 5000 K are also obtained.展开更多
Total internal partition sums are calculated in the product approximation at temperatures up to 6000K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition fu...Total internal partition sums are calculated in the product approximation at temperatures up to 6000K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within $-0.137$% at 296K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001--000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001--000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000K are also obtained.展开更多
A second-order dynamic phase transition in a non-equilibrium Eggers urn model for the separation of sand is studied. The order parameter, the susceptibility and the stationary probability distribution have been calcul...A second-order dynamic phase transition in a non-equilibrium Eggers urn model for the separation of sand is studied. The order parameter, the susceptibility and the stationary probability distribution have been calculated. By applying the Lee-Yang zeros method of equilibrium phase transitions, we study the distributions of the effective partition function zeros and obtain the same result for the model. Thus, the Lee-Yang theory can be applied to a more general non-equilibrium system.展开更多
1. Introduction In quantum optics, optical frequency conversion is a typical nonlinear process and is worth studying, for example, a second harmonic frequency generation will generate a squeezed state.[1＇2l In this ...1. Introduction In quantum optics, optical frequency conversion is a typical nonlinear process and is worth studying, for example, a second harmonic frequency generation will generate a squeezed state.[1＇2l In this work, we tackle the evolution of an initial coherent state in a Raman dispersion process which is also a nonlinear process. The process involves the inelastic scattering of a pho- ton when it is incident on a molecule. The photon loses some of its energy to the molecule or gains some from it, and so leaves the molecule with a lower or a higher frequency. The lower frequency components of the scattered radiation are called the Stokes lines and the higher frequency components are called the anti- Stokes lines. The Hamiltonian governing its dynamics is[3]展开更多
文摘Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels is assumed in the two calculation methods. The results obtained by two methods are displayed for four sorts of diatomic molecules, 02, N2, OH and NO, that are present in humid air plasmas. The calculation method of density for the electronically excited states is developed. Finally, a method to calculate the partition functions for simulating the non-normalized diatomic spectra is discussed.
基金Project supported by the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20130071110018)the National Natural Science Foundation of China(Grant No.11274073)
文摘It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictly tested by molecular dynamic （MD） simulations on Ar atoms in both dense gaseous and liquid states. The outcomes from the method on the internal energy and the work of isothermal expansion （and therefore the free energy） are in good agreement with the MD simulations, suggesting the method would be immediately applied in vast areas.
基金Project supported by the Major Program for Basic Research of National Security, China (Grant No 5134202-04)the National Natural Science Foundation of China (Grant No 10574096)the Natural Science Foundation of the Bureau of Education of Guizhou Province, China (Grant No 2006204)
文摘The total internal partition sums were calculated in the product approximation at temperatures up to 5000 K for the asymptotic asymmetric-top HO2 molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with -0.14% at 296 K. Using the calculated partition functions, we have calculated the line intensities of υ2 band of HO2 at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000 K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of υ2 band of the asymptotic asymmetric-top HO2 molecule at 4000 and 5000 K are also obtained.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10965002)the Scientific Research Program of the Education Bureau of Jiangxi Province,China (Grant No. 2007326)the Scientific Research Program of the Science and Technology Bureau of Jiangxi Province,China (Grant No. 200621)
文摘Total internal partition sums are calculated in the product approximation at temperatures up to 6000K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within $-0.137$% at 296K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001--000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001--000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000K are also obtained.
基金Project supported by the National Natural Science Foundation of China (Grant No 10175035)the Foundation for Outstanding Young Teacher of Ministry of Education of China
文摘A second-order dynamic phase transition in a non-equilibrium Eggers urn model for the separation of sand is studied. The order parameter, the susceptibility and the stationary probability distribution have been calculated. By applying the Lee-Yang zeros method of equilibrium phase transitions, we study the distributions of the effective partition function zeros and obtain the same result for the model. Thus, the Lee-Yang theory can be applied to a more general non-equilibrium system.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.10775097 and 10475056)
文摘1. Introduction In quantum optics, optical frequency conversion is a typical nonlinear process and is worth studying, for example, a second harmonic frequency generation will generate a squeezed state.[1＇2l In this work, we tackle the evolution of an initial coherent state in a Raman dispersion process which is also a nonlinear process. The process involves the inelastic scattering of a pho- ton when it is incident on a molecule. The photon loses some of its energy to the molecule or gains some from it, and so leaves the molecule with a lower or a higher frequency. The lower frequency components of the scattered radiation are called the Stokes lines and the higher frequency components are called the anti- Stokes lines. The Hamiltonian governing its dynamics is[3]
