Single-Site Anisotropic Pair Potential Based on Spherical Harmonic Pair Potential Functions
No Thumbnail Available
Date
1993-09
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
The main objective of this work is to model a less
computationaly demanding flexible single-site anisotropic
potential using generalized spherical harmonic functions.
These functions have been used to expand theĀ· well depth o(r,o1,o2)
and ,the range o(r,o1,o2) parameters of the
shifted Lennard-Jones (LJ) potential.
We have compared our potential with site-site LJ and
single-site Gay-Berne (GB) potentials. The results are in
better agreement with LJ site-site potential for all tested
orientations. The computational time is comparable to that of
GB potential.
The new potential has the additional advantage of
flexibili ty. By taking addi tional spherical harmonic terms any
desired accuracy can be obtained. The important virtues of
this model is that it can also be used to model noncylindrically
symmetric molecules.
Description
Keywords
Anisotropic Pair Potential