Single-site Anisotropic Pair Potential Based On Spherical Harmonic Functions
Chemistry Project Topics
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The main objective of this work is to model a lessrncomputationaly demanding flexible single-site anisotropicrnpotential using genera li zed spherical harmonic functions.rnThese functions have been used to expand the well depth,rnf(r,u"w.), and the range, o(r,~"w2)' parameters of therns hifted Lennard- Jones (LJ) potential.rnWe have compared our potential with si te-si te LJ andrnsingle- si te 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 ofrnf lex i bili ty. By taking addi tional spherical harmonic terms anyrndesired accuracy can be obtained.rnthis model is that it can alsorncylindrically symmetric molecules.rnThe important virtues ofrnbe used to model noncylindrically symmetric molecules.
Subsurface Intelligence & Critical Mineral Exploration
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