Theoretical study of the molecular properties and the formation kinetics of the FS(O2)OCO radical

被引：1

作者：

Tucceri, M. E. ^{[1
]}

Bracco, L. B. ^{[1
]}

Cobos, C. J. ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, Inst Invest Fisicoquim Teor & Aplicadas, Dept Quim,CCT La Plata CONICET,INIFTA, RA-1900 La Plata, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 490卷 / 4-6期

关键词：

DIE KINETIK; AB-INITIO; ELECTRON-DIFFRACTION; RATE CONSTANTS; DENSITY; FUNCTIONALS; PRESSURE; PARAMETERS; BEHAVIOR; SYSTEM;

D O I：

10.1016/j.cplett.2010.03.036

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：

Molecular and kinetics properties of the FS(O-2)OCO radical have been studied. Equilibrium structure, harmonic vibrational frequencies, conformational mobilities, enthalpy of formation of this radical and the energetic of the reaction FSO3 + CO -> FS(O-2)OCO have been investigated at different levels of the density functional theory and of the Gaussian composite models. The standard enthalpy of formation for FS(O-2)OCO is predicted to be Delta H-f,H-298 = -155.0 kcal mol(-1). In very good agreement with reported experimental values, a rate coefficient at 296 K of 3.6 x 10(-17) cm(3) molecule(-1) s(-1) and an activation energy of 7.6 kcal mol(-1) have been calculated. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：127 / 131

页数：5

共 35 条

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