Thermochemistry of atmospheric sulfur compounds

被引：27

作者：

Resende, SM ^{[1
]}

Ornellas, FR ^{[1
]}

机构：

[1] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-00513970 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 3-4期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/S0009-2614(02)01738-4

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 heats of formation at 298.15 K of important atmospheric sulfur species were calculated using a high level of electronic correlation, CCSD(T), extrapolated to the complete basis set limit. Our results for SH, CH3SH, CH3S, CH3SO and CH3SO2, are, respectively, 34.4, -5.3, 29.7, -16.8 and -53.1 kcal mol(-1). By carefully choosing the chemical reactions, this investigation reports the most accurate DeltaH(f)(0) values available to date for these species. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：489 / 494

页数：6

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