Spin contamination in XOO radicals X = F, Cl, Br, HO: How is the investigation of the HOOO radical affected

被引：15

作者：

Denis, Pablo A. ^{[1
]}

Ornellas, Fernando R. ^{[2
]}

机构：

[1] UDELAR, Fac Quim, DETEMA, CC 1157, Montevideo 11800, Uruguay

[2] Univ Sao Paulo, Inst Quim, BR-05513970 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 464卷 / 4-6期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/j.cplett.2008.09.025

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：

We have analysed the effect of spin contamination in the wavefunction of HOOO. At least, two solutions can be found for the HF wavefunction. One, lower in energy, presents a high spin contamination and gives qualitatively incorrect structural parameters. On the other hand, the less contaminated HF reference gives structural parameters that are in better agreement with experiment, and positive spin densities on all atoms. Some of the problems described during previous investigations of HOOO can now be traced to problems in the HF reference. For the first time we report a CCSD(T) estimation of the structure of HOOO cis employing a HF reference with small spin contamination. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：150 / 154

页数：5

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