Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations

被引：225

作者：

Christiansen, O ^{[1
]}

Gauss, J

Stanton, JF

机构：

[1] Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

[2] Univ Texas, Dept Chem, Inst Theoret Chem, Austin, TX 78712 USA

[3] Univ Texas, Dept Biochem, Inst Theoret Chem, Austin, TX 78712 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 305卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00358-9

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：

Frequency-dependent electronic polarizabilities and first hyperpolarizabilities for CO and H2O have been investigated in coupled-cluster response theory calculations, Triple excitation effects have been considered by means of the CC3 model which has recently been implemented for frequency-dependent polarizabilities and first hyperpolarizabilities. The final estimates for polarizabilities and first hyperpolarizabilities are in good agreement with experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.

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收藏

页码：147 / 155

页数：9

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