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 lesscomputationaly demanding flexible single-site anisotropicpotential 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 thes hifted Lennard- Jones (LJ)potential.We have compared our potential with si te-si te LJ andsingle- si te Gay-Berne (GB ) potentials. The results are inbetter agreement with LJ site-site potential for all testedorientations. The computational time is comparable to that ofGB potential.The new potential has the additional advantage off lex i bili ty. By taking addi tional spherical harmonic terms anydesired accuracy can be obtained.this model is that it can alsocylindrically symmetric molecules.The important virtues ofbe used to model noncylindrically symmetric molecules.
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Single-Site Anisotropic Pair Potential Based on