ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER

被引：5

作者：

PANAS, I ^{[1
]}

机构：

[1] CHALMERS UNIV TECHNOL,S-41296 GOTHENBURG,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 1-4期

关键词：

D O I：

10.1016/0009-2614(93)85557-5

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 potential energy surfaces of the FCN dimer at the Hartree-Fock and MP2 levels of theory are analyzed in detail in terms of (i) Coulombic multipole-multipole interactions, (ii) a novel Pauli repulsion description and (iii) a novel dispersion interaction description including corrections for intermolecular overlaps to first order. A single parameter is sufficient to fit the Pauli repulsion description to reproduce the Hartree-Fock potential energy surface and an additional parameter is required to obtain the surface at the MP2 level of theory. The study also presents firm support for the so-called counterpoise procedure to correct for the intermolecular superposition error.

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收藏

页码：312 / 317

页数：6

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