Atmospheric reaction between the HS radical and chlorine

被引：40

作者：

Resende, SM ^{[1
]}

Ornellas, FR ^{[1
]}

机构：

[1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-05513970 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 318卷 / 4-5期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00019-1

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 mechanism and the kinetics of the reaction between HS and Cl-2 leading to HSCl and Cl were studied theoretically. The effect of the complete basis set limit (CBS) was included by extrapolating the results obtained with cc-pVDZ, cc-pVTZ and cc-pVQZ correlation consistent basis sets functions. At the highest level of calculation CCSD(T), the calculated rate constant is 1.0 x 10(-12) cm(3) molecule(-1) s(-1). The activation Gibbs free energy was calculated to be 7.4 kcal/mol, which is only 0.2 kcal/mol above the value determined experimentally. The enthalpy and Gibbs free energies of the reaction are - 6.9 and - 6.5 kcal/mol, respectively. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

引用

页码：340 / 344

页数：5

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