ABINITIO CALCULATION OF INTER-MOLECULAR POTENTIALS - HF DIMER

被引：66

作者：

LISCHKA, H

机构：

[1] Institut für Theoretische Chemie und Strahlenchemie, Universität Wien

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80378-4

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：

Large scale SCF and CEPA PNO calculations have been performed for the HF dimer. The geometry has been optimized at the SCF level. Stabilization energies and harmonic force constants have been computed and compared with previous results. © 1979.

引用

页码：108 / 110

页数：3

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