Note: Modification of the Gay-Berne potential for improved accuracy and speed

被引：8

作者：

Persson, Rasmus A. X. ^{[1
]}

机构：

[1] Univ Gothenburg, Dept Chem & Mol Biol, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 22期

关键词：

GAUSSIAN MODEL POTENTIALS; MOLECULAR-INTERACTIONS;

D O I：

10.1063/1.4729745

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：

A modification of the Gay-Berne (GB) potential is proposed which is about 10 to 20 more speed efficient and statistically more accurate in reproducing the energy of interaction of two linear Lennard-Jones tetratomics when averaged over all orientations. For the special cases of end-to-end and side-by-side configurations, the new potential is equivalent to the GB one. A simple generalization to dissimilar particles of D h symmetry is presented but does not retain the superior agreement with respect to its GB counterpart, except at close range. © 2012 American Institute of Physics.

引用

页数：2