Single-Site Anisotropic Pair Potential Based on Spherical Harmonic Pair Potential Functions

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1993-09

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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 the· 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.

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Anisotropic Pair Potential

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