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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 2
BKCSDE 15(2)
February 20, 1994 

Molecular Dynamics Simulation Study of Density Effects on Vibrational Dephasing in Diatomic Molecular Liquid N2
Kwang-Jin Oh, Seung-Joon Jeon*, Eok Kyun Lee, Tae Jun Park
Molecular dynamics simulation was carried out to study density effects on vibrational dephasing. Because of difficulty due to large time scale difference between vibrational motion and vibrational relaxation, we adopt adiabatic approximation in which the vibrational motion is assumed to be much faster than translational and rotational motion. As a result, we are able to study vibrational dephasing by simulating motion of rigid molecules. It is shown that the dephasing time is decreased as density increases and the contribution to this result is mainly due to the mean-squared frequency fluctuation.
118 - 122
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