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.

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页码：45 / 49

页数：5

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