二阶多参考态微扰理论计算电子亲和势 Computation of Electron Affinities with the Second Order Multireference Perturbation Theory期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

二阶多参考态微扰理论计算电子亲和势

引用本文：	范志辉,陈飞武.二阶多参考态微扰理论计算电子亲和势[J].物理化学学报,2015,31(11):2064-2076.

作者姓名：	范志辉陈飞武

作者单位：	北京科技大学化学与生物工程学院化学与化工系;功能分子与晶态材料科学与应用北京市重点实验室,北京100083

基金项目：	the National Natural Science Foundation of China(21173020, 21473008)

摘要：	采用二阶多参考微扰理论计算了F, Cl, OH, SH, CN, CH₂和NH₂的电子亲和势.另外,还考察了基函数和完全活性空间大小对电子亲和势精度的影响.通过和CASSCF, CASPT2, CCSD, CCSD(T), B3LYP, X3LYP, M06, HCTH, TPSS, B97D3, mPW2PLYP和B2PLYP的计算结果比较发现,针对目前所用的基函数,二阶多参考态微扰理论的总体计算效果是最好的.
关键词：	电子亲和势多参考态微扰理论基函数完全活性空间
收稿时间：	2015-06-01
Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

Zhi-Hui. FAN,Fei-Wu. CHEN.Computation of Electron Affinities with the Second Order Multireference Perturbation Theory[J].Acta Physico-Chimica Sinica,2015,31(11):2064-2076.

Authors:	Zhi-Hui FAN Fei-Wu CHEN

Affiliation:	Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing; Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, P. R. China

Abstract:	Electron affinities of F, Cl, OH, SH, CN, CH₂, and NH₂ have been computed with the second order multireference perturbation theory. The effects of basis set and size of the complete active space on accuracy of electron affinity have also been investigated. The results are compared with calculations performed with CASSCF, CASPT2, CCSD, CCSD(T), B3LYP, X3LYP, M06, HCTH, TPSS, B97D3, mPW2PLYP, and B2PLYP. The overall performance of the second order multireference perturbation theory is best at the level of basis sets used in this study.

Keywords:	Electron affinity Multireference perturbation theory Basis set Complete active space

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