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

页码：77 / 81

页数：5

共 43 条

[41] Adiabatic and Nonadiabatic State-to-State Quantum Dynamics for O(1D) + H2(X1Σg+, vi = ji=0) → OH(X2Π, vf, jf) + H(2S) Reaction [J].

Lin, Shi Ying ;

Guo, Hua .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (16) :4285-4293

[42] Time Dependent Quantum Dynamics Study of the Ne + H2+(v0=0-4, j0=1) → NeH+ + H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections [J].

Gamallo, Pablo ;

Defazio, Paolo ;

Gonzalez, Miguel .

JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (42) :11525-11530

[43] A quantum-rovibrational-state-selected study of the H2O+ (X2B1: v1+ v2+ v3+; NKa+Kc+) + CO reaction in the collision energy range of 0.05-10.00 eV: translational, rotational, and vibrational energy effects [J].

Xu, Yuntao ;

Xiong, Bo ;

Chang, Yih-Chung ;

Pan, Yi ;

Lo, Po Kam ;

Lau, Kai Chung ;

Ng, C. Y. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (15) :9778-9789

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