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A theoretical study on quantum dynamics of energy transfer for HF colliding with D 2
The European Physical Journal D ( IF 1.5 ) Pub Date : 2020-05-07 , DOI: 10.1140/epjd/e2020-10031-x
Boyi Zhou , Dongzheng Yang , Xixi Hu , Daiqian Xie

Abstract

The cross sections and rate constants of pure rotational and ro-vibrational inelastic collision processes for the D2–HF system were investigated by employing the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings, based on our newly constructed potential energy surface. The state-to-state cross sections and rate constants were found to follow the usual energy and angular momentum gap laws for pure rotational and ro-vibrational energy transfer processes. The calculated rate constant of 1.18 × 10-10 cm3 mol−1 s−1 for D2(v1=0) + HF(v2=0, j2=13) is very close to the experimental value of (1.2 ± 0.2) × 10-10 cm3 mol−1 s−1. The calculated vibrational-resolved rate constants are in reasonably consistent to the available experimental results and follow the similar trend with temperature.

Graphical abstract



中文翻译:

HF与D 2碰撞的能量转移量子动力学的理论研究。

摘要

基于最近构造的势能面,采用最近开发的耦合状态近似方法,包括最近邻科里奥利耦合,研究了D 2 -HF系统纯旋转和振动振动非弹性碰撞过程的横截面和速率常数。发现状态间的横截面和速率常数遵循纯能量和角动量间隙定律,适用于纯旋转和旋转振动能量传递过程。对于D 2(v 1 = 0)+ HF(v 2 = 0,j 2),计算出的速率常数为1.18×10 -10 cm 3 mol -1 s -1= 13)非常接近(1.2±0.2)×10 -10 cm 3 mol -1 s -1的实验值。计算得到的振动分辨速率常数与可用的实验结果基本一致,并且随温度变化遵循相似的趋势。

图形概要

更新日期:2020-05-07
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