Molecular dynamics simulations of orientational relaxation in dipolar lattice: lack of diffusive decay for second and higher rank correlation functions

Ravichandran, Sarangan ; Bagchi, Biman (1994) Molecular dynamics simulations of orientational relaxation in dipolar lattice: lack of diffusive decay for second and higher rank correlation functions Journal of Physical Chemistry, 98 (44). pp. 11242-11245. ISSN 0092-7023

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100095a002

Related URL: http://dx.doi.org/10.1021/j100095a002

Abstract

Extensive molecular dynamics simulations have been carried out to calculate the orientational correlation functions Cl(t), Cl(t) = [4 π/(2l + 1)]Σm=-ll [Y*lm(Ω(0)) Ylm(Ω(t))] (where Ylm(Ω) are the spherical harmonics) of point dipoles in a cubic lattice. The decay of C1(t) is found to be strikingly different from higher l-correlation functions-the latter do not exhibit diffusive dynamics even in the long time. Both the cumulant expansion expression of Lynden-Bell and the conventional memory function equation provide very good description of the C1(t) in the short time but fail to reproduce the observed slow, long time decay of C1(t).

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Deposited On:18 Oct 2010 08:49
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