The enthalpy of formation of the HSO radical revisited

被引：36

作者：

Denis, PA ^{[1
]}

机构：

[1] UDELAR, Fac Quim, CCPG, DEQUIFIM, Montevideo 11800, Uruguay

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 402卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.12.001

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 enthalpy of formation of the HSO and SOH radicals has been determined employing the CCSD(T) methodology with the aug-cc-pV(X+d)Z basis sets X = D,T,Q,5. Our best estimations are DeltaH(f,298)(0)(HSO) = -5.2 +/- 0.5 and DeltaH(f,298)(0) (SOH) = - 1.6 +/- 0.5 kcal/mol. The procedure employed to determine those values involves, extrapolation to the CBS limit, a correction for core-valence and relativistic effects. This result is in reasonable agreement with our previous estimations [Int. J. Quant. Chem. 80 (2000) 439] -6.6 and -1.6 kcal/mol for HSO and SOH, respectively. However, it is larger than the lower bound recently estimated by Balucani et al. [JPC. 120 (2004) 9571] -3.0 kcal/mol at 0 K (-3.7 kcal/mol at 298 K). (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：289 / 293

页数：5

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