The enthalpy of formation of trioxy radicals ROOO (R=H, CH3, C2H5). An ab initio study

被引：98

作者：

Jungkamp, TPW

Seinfeld, JH

机构：

[1] Environmental Engineering Science, California Institute of Technology, Pasadena

[2] Chemical Engineering, California Institute of Technology, Pasadena

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 257卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00520-9

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：

Enthalpies of formation of trioxy radicals, ROOO, with R = H, CH3, and C2H5, are calculated, along with values for the corresponding species R, RO, RO(2), RO(2)H, and RO(3)H using the G2M(RCC) approach, a modified Gaussian-2 model extrapolating the RCCSD(T)/6-311 + G(3df,2p) level of theory. Where applicable, CBS-QCI/APNO calculations were performed. The enthalpy of formation Delta H-f(0)(298K) of cis-HOOO ((2)A '') was determined to be 6.1 kcal/mol using the CBS-QCI/APNO model. The HO-OO bond dissociation energy was calculated using the G2M(RCC) formalism to be +1.31 kcal/mol for OK which is very close to the result of +1.15 kcal/mol using the CBS-QCI/APNO model. The CH3O-OO and C2H5O-OO bond energies were calculated to be -0.87 (G2M(RCC)) and -0.5 kcal/mol(G2M(RCC,MP2)).

引用

页码：15 / 22

页数：8

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