Single-site Anisotropic Pair Potential Based on Spherical Harmonic Functions
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Date
1993-09
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Addis Ababa University
Abstract
The main objective of this work is to model a less
computationaly demanding flexible single-site anisotropic
potential using genera li zed spherical harmonic functions.
These functions have been used to expand the well depth,
f(r,u"w.), and the range, o(r,~"w2)' parameters of the
s hifted Lennard- Jones (LJ) potential.
We have compared our potential with si te-si te LJ and
single- si te 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
f lex i bili ty. By taking addi tional spherical harmonic terms any
desired accuracy can be obtained.
this model is that it can also
cylindrically symmetric molecules.
The important virtues of
be used to model noncylindrically symmetric molecules.
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Keywords
Single-Site Anisotropic Pair Potential Based on