Single-site Anisotropic Pair Potential Based On Spherical Harmonic Pair Potential Functions

The main objective of this work is to model a lessrncomputationaly demanding flexible single-site anisotropicrnpotential using generalized spherical harmonic functions.rnThese functions have been used to expand the· well depth o(r,o1,o2)rnand ,the range o(r,o1,o2) parameters of thernshifted Lennard-Jones (LJ) potential.rnWe have compared our potential with site-site LJ andrnsingle-site Gay-Berne (GB) potentials. The results are inrnbetter agreement with LJ site-site potential for all testedrnorientations. The computational time is comparable to that ofrnGB potential.rnThe new potential has the additional advantage ofrnflexibili ty. By taking addi tional spherical harmonic terms anyrndesired accuracy can be obtained. The important virtues ofrnthis model is that it can also be used to model noncylindricallyrnsymmetric molecules.

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