Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br

被引：4

作者：

Xia, Wen Wen ^{[1
]}

Yao, Li ^{[1
]}

Chen, Baojiu ^{[1
]}

机构：

[1] Dalian Mantime Univ, Dept Phys, Inst Computat Phys, Dalian 116026, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 962卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

Reaction dynamics; QCT; LEPS PES; Sr+CH3Br reaction; ZERO-POINT ENERGY; LASER-INDUCED FLUORESCENCE; ROTATIONAL ALIGNMENT; CROSS-SECTION; DEPENDENCE; DYNAMICS; SR;

D O I：

10.1016/j.theochem.2010.09.014

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：

In this paper we carried out the calculations to study the dynamics properties of Sr+CH3Br reaction system by using quasi-classical trajectory (QCT) method based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) We have obtained the vibrational distribution rotational distribution reaction cross section and the product rotational alignments The calculated rotational alignments are in good agreement with the experimental ones [3] When the collision energy is 0 57 eV the peak values of the vibrational and rotational distributions are located at v = 7 and j = 70 respectively The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0 1 to 1 0 eV (C) 2010 Elsevier B V All rights reserved

引用

页码：56 / 61

页数：6

共 50 条

[41] QUASI-CLASSICAL TRAJECTORY STUDY OF THE N=3 OVERTONE STATE OF BENZENE
LU, DH
HASE, WL
CHEMICAL PHYSICS LETTERS, 1987, 142 (3-4) : 187 - 190
[42] A Study of the Reaction Dynamics for the H+BrCH3 System Using Quasi-classical Trajectory Theory
蔡政亭
冯大诚
邓从豪
Science China Chemistry, 1993, (05) : 550 - 556
[43] QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION PROBABILITY AND CROSS SECTION OF THE REACTION LiH plus H
Wang, Yuliang
Zhang, Jinchun
Tian, Baoguo
Wang, Kun
Liang, Xiaorui
Zhou, Mingyu
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 12 (01):
[44] A STUDY OF THE REACTION DYNAMICS FOR THE H+BRCH3 SYSTEM USING QUASI-CLASSICAL TRAJECTORY THEORY
CAI, ZT
FENG, DC
DENG, CH
SCIENCE IN CHINA SERIES B-CHEMISTRY, 1993, 36 (05): : 550 - 556
[45] Role of Vibrational and Translational Energy in the OH + NH3 Reaction: A Quasi-Classical Trajectory Study
Monge-Palacios, M.
Espinosa-Garcia, J.
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (24): : 5042 - 5051
[46] SUBTLETIES IN THE QUASI-CLASSICAL CALCULATION OF HAWKING RADIATION
Akhmedov, Emil T.
Pilling, Terry
Singleton, Douglas
INTERNATIONAL JOURNAL OF MODERN PHYSICS D, 2008, 17 (13-14): : 2453 - 2458
[47] Quasi-classical Calculation of Eigenvalues: Examples and Questions
Kanazawa, Tomoyo
Yoshioka, Akira
GEOMETRIC METHODS IN PHYSICS, 2016, : 68 - 76
[48] ON THE QUASI-CLASSICAL CALCULATION OF FUNDAMENTAL AND OVERTONE INTENSITIES
NIKITIN, EE
NODA, C
ZARE, RN
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (01): : 46 - 59
[49] Quasi-classical trajectory study of the reaction H plus FO → OH plus F
Zhao, Juan
Xu, Yan
Yue, Daguang
Meng, Qingtian
CHEMICAL PHYSICS LETTERS, 2009, 471 (1-3) : 160 - 162
[50] Quasi-classical trajectory study of the reaction dynamics of calcium ground state and metastable atoms with CH2Cl2
Ding, Yang
Xia, Wenwen
Song, Liguo
Yao, Li
CANADIAN JOURNAL OF CHEMISTRY, 2015, 93 (07) : 715 - 720

← 1 2 3 4 5 →