标题:A new ab initio potential energy surface of LiClH (1 A ′) system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction
作者:Tan, Rui Shan ;Zhai, Huan Chen ;Yan, Wei ;Gao, Feng ;Lin, Shi Ying
作者机构:[Tan, Rui Shan ;Zhai, Huan Chen ;Yan, Wei ;Gao, Feng ;Lin, Shi Ying ] School of Physics, Shandong University, Jinan; 250100, China;[Gao, Feng ] School 更多
通讯作者:Lin, Shi Ying
来源:Journal of Chemical Physics
出版年:2017
卷:146
期:16
DOI:10.1063/1.4982066
摘要:A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.
© 2017 Author(s).
收录类别:EI
资源类型:期刊论文
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