A DETAILED THEORETICAL-ANALYSIS OF THE ELECTRON CORRELATION CONTRIBUTION TO THE STATIC DIPOLE HYPERPOLARIZABILITIES OF ATOMIC ANIONS - H-, C- AND F-

被引:3
作者
CANUTO, S
机构
[1] Instituto de Física, Universidade de São Paulo, 01452-990 São Paulo, SP
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 335卷
关键词
D O I
10.1016/0166-1280(94)03981-P
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
The static dipole hyperpolarizabilities of H-, C- and F- are calculated using large basis sets and highly correlated methods including configuration interaction, many-body perturbation theory and coupled-cluster schemes. A detailed analysis is given of the different contributions of the electron correlation effects to the dipole hyperpolarizability. Electron correlation effects are extremely large with sigificant contributions of high-order single and triple excitations.
引用
收藏
页码:45 / 49
页数:5
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