CORE VALENCE CORRELATION-EFFECTS USING APPROXIMATE OPERATORS

被引：41

作者：

PETTERSSON, LGM

AKEBY, H

机构：

[1] Institute of Theoretical Physics, University of Stockholm, S-113 46 Stockholm

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 04期

关键词：

D O I：

10.1063/1.459820

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 effects of core and core-valence correlation on the properties of several Cu containing compounds (Cu atom, CuH, CuF, and Cu2) are investigated using both model operator techniques and CI including core-core and core-valence correlation. Good agreement is found for all properties studied. The effects of core-correlation and different aspects of the model operator method are analyzed in detail.

引用

页码：2968 / 2976

页数：9

共 39 条

[1] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].