The ArClF Van der Waals complex as an example of how atoms inside a molecule interact with those outside

被引：8

作者：

Naumkin, FY

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70569 STUTTGART,GERMANY

[2] MAX PLANCK INST PHYS KOMPLEXER SYST,D-01187 DRESDEN,GERMANY

来源：

CHEMICAL PHYSICS | 1996年 / 213卷 / 1-3期

关键词：

D O I：

10.1016/S0301-0104(96)00267-4

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：

The evolution of the ground state Ar-ClF potential energy surface including interactions of different order between the Cl and F atoms is considered by means of a simple model interpolating results of high-level ab initio calculations and directly transferable to ArnClF clusters and solids. The anisotropy of the potential is interpreted in terms of separate atom-atom contributions and exhibits a strong variation when 3-body effects are included. Effective interactions of Cl and F with Ar are obtained explicitly and found to be distorted significantly by strong intramolecular forces.

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页码：33 / 43

页数：11

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