Quantum dynamics in simple fluids.

نویسندگان

  • C P Lawrence
  • A Nakayama
  • N Makri
  • J L Skinner
چکیده

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

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 120 14  شماره 

صفحات  -

تاریخ انتشار 2004