TIME-dependent （TD） quantum wave packet theory, with a relatively small amount of computational effort, has been widely used in quantum dynamics calculation of atom and molecule reaction scattering. Many computation...TIME-dependent （TD） quantum wave packet theory, with a relatively small amount of computational effort, has been widely used in quantum dynamics calculation of atom and molecule reaction scattering. Many computational scaling advantages of the TD method can be found apparently in polyatomic system. In this note, by using the TD quantum wave packet method with the potential-averaged 5D model （PA5D）, we give the calculated results of reaction probabilities, cross sections and rate constants for the H<sub>2</sub> + OD reaction. The energyprojection method is used to transform the TD wave function into the TI (energy-indepen-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
Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to ...Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to 1)+Cl. A generalized LEPS potential energy surface with a barrier height of 8.12 kcal/mol has been used in the calculations. According to the calculated results we found that (1) the reaction probability oscillates with energy, (2) the reaction probability shows vibrational adiabaticity, although it is poorer than that for symmetric reaction Cl+HCl. The analysis of resonance has also been done. The reaction rate constants and average cross sections have been calculated by TST-CEQ method. The rate constants are in agreement with that by QCT and smaller than the experimental one. Finally, the threshold has been estimated and is in good agreement with that of the literature.展开更多
文摘TIME-dependent （TD） quantum wave packet theory, with a relatively small amount of computational effort, has been widely used in quantum dynamics calculation of atom and molecule reaction scattering. Many computational scaling advantages of the TD method can be found apparently in polyatomic system. In this note, by using the TD quantum wave packet method with the potential-averaged 5D model （PA5D）, we give the calculated results of reaction probabilities, cross sections and rate constants for the H<sub>2</sub> + OD reaction. The energyprojection method is used to transform the TD wave function into the TI (energy-indepen-
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 the National Natural Science Foundation of China.
文摘Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to 1)+Cl. A generalized LEPS potential energy surface with a barrier height of 8.12 kcal/mol has been used in the calculations. According to the calculated results we found that (1) the reaction probability oscillates with energy, (2) the reaction probability shows vibrational adiabaticity, although it is poorer than that for symmetric reaction Cl+HCl. The analysis of resonance has also been done. The reaction rate constants and average cross sections have been calculated by TST-CEQ method. The rate constants are in agreement with that by QCT and smaller than the experimental one. Finally, the threshold has been estimated and is in good agreement with that of the literature.
