A quasi-classical trajectory （QCT） method is employed to investigate the scalar properties and vector correlations of H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions. The collision energy （Ecol = 4-25 kcal//mol） and v...A quasi-classical trajectory （QCT） method is employed to investigate the scalar properties and vector correlations of H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions. The collision energy （Ecol = 4-25 kcal//mol） and vibrational excitation effects （v = 0-4） are studied by using the Aguado-Paniagua2-potential energy surface （AP2-PES） [J. Chem. Phys. 107（1997） 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions P（Or） and P（φr） are calculated to facilitate a deeper insight into vector correlations. The H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.展开更多
Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phy...Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.展开更多
We study the effect of the reagent vibration of the CD on the stereodynamics of the C+CD→C2+D reaction by using the quasi-classical trajectory method at a collision energy of 2.306 kcal/mol on the potential energy su...We study the effect of the reagent vibration of the CD on the stereodynamics of the C+CD→C2+D reaction by using the quasi-classical trajectory method at a collision energy of 2.306 kcal/mol on the potential energy surface of the 12𝐴′state[Boggio-Pasqua et al.Mol.Phys.98(2000)1925].The vector correlation distributions𝑝(θr)and the dihedral-angle distribution𝑝(Φr)as well as𝑝(θr,Φr)are calculated.In addition,two polarizationdependent generalized differential cross sections of the product are presented and discussed within a center-ofmass framework.The results show that the effect of reagent vibration can cause obviously different effects on the stereodynamics of the title reaction.展开更多
Differential cross sections for the elastic scattering of electrons by H2 at 100 eV and 150 eV have been calculated and compared with experiments.We use the momentum space method in which the electron-molecule system ...Differential cross sections for the elastic scattering of electrons by H2 at 100 eV and 150 eV have been calculated and compared with experiments.We use the momentum space method in which the electron-molecule system has a single centre and the interaction of electron-nuclei is expanded by a multipole expansion.The static exchange calculation is supplemented by a phenomenological polarization potential.Electron-molecule scattering is reduced to an electronic problem by the Born--Oppenheimer approximation,using closure over the vibrational and rotational states.展开更多
A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision ...A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.展开更多
We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classmal trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. （J. Chem. Phy...We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classmal trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. （J. Chem. Phys. 1997 106 1013）. The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of- mass frame. The product angular distributions of p（Фr）, p（Фr）, and p（Фr, Фr）, which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.展开更多
In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8...In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.展开更多
Calculations on the dynamics of the reaction O（ 1 D） ＋ HBr --＋ OH Br are performed on the ab initio potential energy surfaces （PESs） of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 ...Calculations on the dynamics of the reaction O（ 1 D） ＋ HBr --＋ OH Br are performed on the ab initio potential energy surfaces （PESs） of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 （2000）] using the quasi classical trajectory （QCT） method. The product distribution of the dihedral angle, P （φr）, and that of the angle between k and j, P （Or）, are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections （PDDCS）, PDDCS00 and PDDCS20, in the center- of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.展开更多
基金ACKNOWLEDGMENTS This work was supported by the Jilin University, China （No.419080106440）, the Chinese National Fusion Project for ITER （No.2010GB104003）, and the National Natural Science Foundation of China （No.10974069）. Many thanks to Prof. Ke-li Han for providing the stereodynamics program.
基金Supported by the Jilin University under Grant No 419080106440the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor under Grant No 2010GB104003the National Natural Science Foundation of China under Grant No 10974069
文摘A quasi-classical trajectory （QCT） method is employed to investigate the scalar properties and vector correlations of H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions. The collision energy （Ecol = 4-25 kcal//mol） and vibrational excitation effects （v = 0-4） are studied by using the Aguado-Paniagua2-potential energy surface （AP2-PES） [J. Chem. Phys. 107（1997） 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions P（Or） and P（φr） are calculated to facilitate a deeper insight into vector correlations. The H＋LiF→HF＋Li and D＋LiF→DF＋Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.
基金Project supported by the Science Fund from Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for ITER(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘Quasi-classical trajectory （QCT） studies on the stereodynamics of H ＋ BrO → O＋ HBr reaction have been performed on the X1A＇ state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections （PDDCSs）, （2π/σ）（dσ 00/d ω） （PDDCSoo） and （2π/σ）（dσ20/doh） （PDDCS20） are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P（θr）, and the dihedral angle, P （Фr）, are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.
基金by the Fund of Jilin University under Grant No 419080302440the Fundamental Research Funds for the Central Universities under Grant No 450060323371.
文摘We study the effect of the reagent vibration of the CD on the stereodynamics of the C+CD→C2+D reaction by using the quasi-classical trajectory method at a collision energy of 2.306 kcal/mol on the potential energy surface of the 12𝐴′state[Boggio-Pasqua et al.Mol.Phys.98(2000)1925].The vector correlation distributions𝑝(θr)and the dihedral-angle distribution𝑝(Φr)as well as𝑝(θr,Φr)are calculated.In addition,two polarizationdependent generalized differential cross sections of the product are presented and discussed within a center-ofmass framework.The results show that the effect of reagent vibration can cause obviously different effects on the stereodynamics of the title reaction.
基金Supported by the National Natural Science Foundation of China under Grant No.19574021Tunable Laser Technology National Key Laboratory of Harbin Institute of Technologythe National Doctoral Foundation of China Education Minis try.
文摘Differential cross sections for the elastic scattering of electrons by H2 at 100 eV and 150 eV have been calculated and compared with experiments.We use the momentum space method in which the electron-molecule system has a single centre and the interaction of electron-nuclei is expanded by a multipole expansion.The static exchange calculation is supplemented by a phenomenological polarization potential.Electron-molecule scattering is reduced to an electronic problem by the Born--Oppenheimer approximation,using closure over the vibrational and rotational states.
基金supported by the Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘A quasi-classical trajectory（QCT） calculation is used to investigate the vector and scalar properties of the D ＋ Br O → DBr ＋ O reaction based on an ab initio potential energy surface（X1A state） with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region（T 〈 100 K）. Meanwhile, three product angular distributions P（θr）, P（φr）, and P（θr, φr） are presented, which reflect the positive effect on the rotational angular momentum j＇ polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections（PDDCSs）, PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.
基金Project supported by Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for ITER(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classmal trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. （J. Chem. Phys. 1997 106 1013）. The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of- mass frame. The product angular distributions of p（Фr）, p（Фr）, and p（Фr, Фr）, which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.
基金Project supported by the Fund from the Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor(ITER)(Grant No.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘In this paper, the stereodynamics of Li ＋ DF → Li F ＋ D reaction is investigated by the quasi-classical trajectory（QCT）method on the ^2A＇ potential energy surface（PES） at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v = 1–6. The product angular distributions P（θr） and P（φr） are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections（PDDCSs）, i.e., the PDDCS00 and PDDCS22＋are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.
基金supported by the Natural Science Fund from Jilin University,China(Grant No.419080106440)the Chinese National Fusion Project for ITER(GrantNo.2010GB104003)the National Natural Science Foundation of China(Grant No.10974069)
文摘Calculations on the dynamics of the reaction O（ 1 D） ＋ HBr --＋ OH Br are performed on the ab initio potential energy surfaces （PESs） of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 （2000）] using the quasi classical trajectory （QCT） method. The product distribution of the dihedral angle, P （φr）, and that of the angle between k and j, P （Or）, are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections （PDDCS）, PDDCS00 and PDDCS20, in the center- of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.
