Sulfur atom exchange in the reaction of SH radicals with S atoms

被引：9

作者：

Francisco, Joseph S. ^{[1
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[2] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47907 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 21期

关键词：

CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; H2S; PHOTODISSOCIATION; PHOTOLYSIS;

D O I：

10.1063/1.2735299

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 structural and energetic properties of the HSS -> SSH transition state are examined using the single and double coupled-cluster method. The energy change for the isomerization reaction is estimated to be 31.7 +/- 1 kcal mol(-1). The results suggest that the reaction between SH radicals and S atoms should isotopically exchange because the isomerization barrier is significantly less than the S-S bond dissociation energy in the HSS radical. (c) 2007 American Institute of Physics.

引用

页数：3

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