RESULTS OF THE CORRELATION-ENERGY FUNCTIONALS VERSUS THE WAVE-FUNCTION TYPE

被引：0

作者：

SANFABIAN, E ^{[1
]}

MOSCARDO, F ^{[1
]}

PEREZJORDA, JM ^{[1
]}

AGUADO, A ^{[1
]}

PANIAGUA, M ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID, DEPT QUIM FIS APLICADA, E-28049 MADRID, SPAIN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 86卷

关键词：

D O I：

暂无

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 results of applying several correlation energy functionals (Gombas, Vosko-Wilk-Nussair, Perdew, Becke, Colle-Salvetti, Moscardo-San-Fabian and Lee-Yang-Parr) to different wave-function types (RHF, GVB and CI) were analyzed. The test was carried out on atomic systems (He, Li, Be, F and Ne) and on H-2 and LiH molecules at several internuclear distances. The potential energy curve of the hydrogen molecule was calculated; its accuracy was analyzed by checking the results for (i) some molecular properties such as R(e) and D(e) and (ii) the Born-Oppenheimer vibrational quanta, as obtained from the Kolos and Wolnievicz potential energy curve.

引用

页码：1 / 11

页数：11

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