A time-dependent quantum dynamical study of the O(3P) + D2+ → OD+ + D reaction

被引：4
作者：
Zhang, Ai-jie [1 ]
Zang, Kai-lu [1 ]
Jia, Jian-feng [1 ]
Wu, Hai-shun [1 ]
Yi-Wang [2 ]
Zhao, Guang-jiu [3 ]
机构：
[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Minist Educ, Key Lab Magnet Mol & Magnet Informat Mat, Linfen 041004, Peoples R China
[2] Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, 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 / 676卷
基金：
中国国家自然科学基金;
关键词：
Taguchi M-32 statistical design; Granulation process; Oil-drop route; Mesoporous materials; Texture characteristics; REACTIVE SCATTERING; ENERGIES;
D O I：
10.1016/j.cplett.2017.03.026
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：
The O(P-3) + D-2(+) -> OD+ + D reaction is studied using time-dependent wave packet method on the ground 1(2)A" potential energy surface developed by Paniagua et al. (2014). Initial-state-resolved reaction probabilities, integral cross sections (ICSs) and rate constants are obtained within the centrifugal sudden approximation. The present quantum ICS of O(P-3) + D-2(+) reaction is larger than the BO-CS O(P-3) + H-2(+) result in the low collision energy range. Moreover, the calculated ICS of O(P-3) + D-2(+) reaction is smaller than the experimental result. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：77 / 81
页数：5
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