High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations

被引：0
|
作者：
Branko S. Jursic
机构：
[1] Department of Chemistry,
[2] University of New Orleans,undefined
[3] New Orleans,undefined
[4] LA 70148,undefined
[5] USA,undefined
来源：
Theoretical Chemistry Accounts | 1998年 / 100卷
关键词：
Key words: Ab inito; Density functional theory; Bond dissociation energies; Radical cations; Thiols;
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学科分类号：
摘要：
Selective bond dissociation energies for CH3SH and CH3CH2SH radical cations were evaluated with G1, G2, G2MP2, B3LYP, BLYP, and SVWN computational methods. It was determined that both G2 and CBSQ evaluate very accurate bond dissociation energies for thiol radical cations, while gradient-corrected BLYP computes the best energies of three employed DFT methods. For the CH3CH2SH radical cation, new, higher than previously estimated selective bond dissociation energies were suggested.
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页码：329 / 332
页数：3
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