Quantum dynamics in simple fluids

We use quantum-correction factors to calculate approximately the quantum velocity time-correlation function (TCF) of supercritical Lennard-Jones argon from the classical TCF. We find that for this quite classical system, several different quantum-correction schemes yield essentially identical result...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-04, Vol.120 (14), p.6621-6624
Main Authors: Lawrence, C P, Nakayama, A, Makri, N, Skinner, J L
Format: Article
Language:English
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Summary:We use quantum-correction factors to calculate approximately the quantum velocity time-correlation function (TCF) of supercritical Lennard-Jones argon from the classical TCF. We find that for this quite classical system, several different quantum-correction schemes yield essentially identical results for the real and imaginary parts of the quantum TCF, and also agree well with the recent forward-backward semiclassical dynamics (FBSD) results of Wright and Makri [J. Chem. Phys. 119, 1634 (2003)]. We also consider a more quantum-mechanical fluid of lighter atoms (neon) at a lower temperature. In this case different quantum-correction schemes give different results. FBSD calculations show that the harmonic quantum correction factor works the best for this system
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1645783