Exact quantum dynamics study of the H(2S) +SiH+(X1Σ+) reaction on a new potential energy surface of SiH+2 (X2A1)
Exact quantum dynamics study of the H(2S) +SiH+(X1Σ+) reaction on a new potential energy surface of SiH+2 (X2A1)
复制标题
SiH 2 (X2A1) 新势能面上 H(2S) SiH (X1Σ ) 反应的精确量子动力学研究
DOI：
10.1088/1674-1056/ac1b8c
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Qing-Tian Meng
中科院分区：
文献类型：
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作者：
Wen-Li Zhao;Rui-Shan Tan;Xue-Cheng Cao;Feng Gao;Qing-Tian Meng
基于新的SiH+2(X2A1)整体势能面，采用切比雪夫波包法对H(2S)+SiH+(X1Σ+)→H2+Si+反应进行了精确的量子动力学计算。计算标题反应的初始状态指定 (νi = 0, ji = 0) 概率、积分截面 (ICS) 和热速率常数。 J = 90 以内的所有部分波贡献均通过精确的量子计算进行计算，包括完整的科里奥利耦合 (CC) 效应。发现概率、ICS 和速率常数的动力学行为符合无势垒的放热反应。通过比较CC的概率和相应的离心突变(CS)近似概率，可以得出结论，忽略CC效应会减少碰撞时间，增加振荡幅度，导致高估或低估反应概率。对于ICS和速率常数，发现除了0 eV-0.05 eV范围外，CC和CS ICS在大部分碰撞能量范围内偏差都很小，而在16 K-1000 K温度范围内，两种速率常数的偏差相当大。
Based on a new global potential energy surface of SiH+2 (X2A1), the exact quantum dynamical calculation for the.H(2S) +SiH+(X1Σ+) → H2 +Si+ reaction has been carried out by using the Chebyshev wave packet method. The initial.state specified (νi = 0, ji = 0) probabilities, integral cross sections (ICS) and thermal rate constants of the title reaction are.calculated. All partial wave contributions up to J = 90 are calculated in exact quantum calculation including the full Coriolis.coupling (CC) effect. The dynamical behaviors of probabilities, ICSs and rate constants are found to be in accord with an.exothermic reaction without potential barrier. By comparing the probabilities of CC with the corresponding centrifugal.sudden (CS) approximation ones, it can be concluded that neglecting CC effect will decrease the collision time, increase.the amplitude of oscillation and lead to overestimation or underestimation of the reaction probability. For ICSs and rate.constants, it is found that the deviation of CC and CS ICSs is small in the most of collision energy range except for the.range of 0 eV–0.05 eV, while the deviation of both rate constants is considerable in the temperature range of 16 K–1000 K.