Second-order perturbation theory for the angular pair correlation function in molecular fluids |
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Authors: | S Murad KE Gubbins CG Gray |
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Institution: | School of Chemical Engineering, Cornell University, Ithaca, New York 14853, USA;Physics Department, University of Guelph, Guelph, Ontario, Canada N1G 2W1 |
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Abstract: | Second-order perturbation theory is used to calculate spherical harmonic coefficients of the angular pair correlation function g(rω1ω2) for a liquid in which the molecules interact with a pair potential that is the sum of Lennard-Jones and quadrupole-quadrupole parts. The theory is compared with both molecular dynamics results and with the predictions of the GMF ≡ LHNC, QHNC and first-order perturbation theories. Second-order perturbation theory gives excellent results for the harmonic coefficient g(224,r), but is poorer for g(222,r) and g(202,r). |
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