A time-dependent quantum dynamical study of the C+(2P) + H2(D2,HD) → CH+(CD+) + H(D) reaction

被引：13

作者：

Guo, Jin ^{[1
]}

Zhang, Ai Jie ^{[1
]}

Zhou, Yong ^{[2
]}

Liu, Jian Yong ^{[3
]}

Jia, Jian Feng ^{[1
]}

Wu, Hai Shun ^{[1
]}

机构：

[1] Shanxi Normal Univ, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China

[2] Anhui Normal Univ, Dept Phys, 1 Beijing East Rd, Wuhu 241000, Anhui, Peoples R China

[3] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 689卷

基金：

中国国家自然科学基金;

关键词：

Time dependent wave packet; Integral cross sections; Thermal rate constants; ENDOTHERMIC REACTIONS; RATE COEFFICIENTS; CROSS-SECTIONS; H+CH+ REACTION; THRESHOLD; TEMPERATURE; HYDROGEN; C+;

D O I：

10.1016/j.cplett.2017.09.056

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present time-dependent quantum wave packet calculations for the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reactions on the ground 1(2)A' potential energy surface developed by Li et al. ( 2015). The reaction probabilities, the integral cross sections and the thermal rate constants were obtained. The calculated thresholds of title reactions agree well with the thermochemical endothermicities. Moreover, the calculated thermal rate constant of C+ + H-2 reaction agrees well with experimental data, however, smaller than the experimental data for the C+ + HD and C+ + D-2 reactions. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：121 / 127

页数：7

共 25 条

[1] The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions [J].