Correlated calculations of molecular dynamic polarizabilities

被引：57
|
作者：
Rozyczko, PB
Perera, SA
Nooijen, M
Bartlett, RJ
机构：
[1] Quantum Theory Project, University of Florida, Gainesville
来源：
JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 17期
关键词：
D O I：
10.1063/1.474917
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 molecular polarizabilities of several molecules N-2, CO, CO2, Cl-2, C2H2, COS, and CS2 are calculated by the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method. The EOM-CCSD CI-like, linear and quadratic methods for dynamic second-order properties are presented. The importance of electron correlation, the quadratic contribution, and orbital relaxation effects are assessed. London dispersion coefficients are calculated by numerical integration of the EOM-CCSD polarizabilities. (C) 1997 American Institute of Physics. [S0021-9606(97)01541-9].
引用
收藏
页码：6736 / 6747
页数：12
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