SPHERICAL HARMONIC EXPANSION OF THE INTER-MOLECULAR SITE-SITE POTENTIAL

被引：55

作者：

DOWNS, J ^{[1
]}

GUBBINS, KE ^{[1
]}

MURAD, S ^{[1
]}

GRAY, CG ^{[1
]}

机构：

[1] UNIV GUELPH,DEPT PHYS,GUELPH N1G 2W1,ONTARIO,CANADA

来源：

MOLECULAR PHYSICS | 1979年 / 37卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268977900100111

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：

An analytic expression is given for the expansion of a site-site intermolecular potential ∑uαβ where uαβ is a function of the form ϒαβ-n, ϒαβ being the site-site distances, in terms of (generalized) spherical harmonics. Explicit expressions are obtained for the harmonic coefficients for the cases of linear, tetrahedral and octahedral molecules and when uαβ is the Lennard-Jones (12, 6) model. The convergence of this expansion is studied for molecules of these symmetries, and is found to be rapid in most cases provided that L*(= L/σ) is less than about 0.22, where L is the largest centre-to-site distance, and σ is the effective molecular diameter. © Taylor & Francis Group, LLC.

引用

页码：129 / 140

页数：12

共 16 条

[1] INFRARED SPECTRA ROTATIONAL CORRELATION FUNCTIONS AND INTERMOLECULAR MEAN SQUARED TORQUES IN COMPRESSED GASEOUS METHANE [J].