Quantum free-energy calculations: A three-dimensional test case

Robert Q. Topper, Gregory J. Tawa, Donald G. Truhlar

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20 Scopus citations

Abstract

An optimized integration scheme for calculating vibrational-rotational partition functions by the Fourier path-integral method, as presented in the previous paper [R. Q. Topper and D. G. Truhlar, J. Chem. Phys. 97, 3647 (1992)] is applied to a three-dimensional test case involving the coupled vibrational and rotational motions of a diatomic HCl molecule in Cartesian coordinates. Converged partition functions are calculated by the new Fourier path-integral Monte Carlo scheme and by standard variational methods, and the two sets of results are compared. We obtain good agreement (∼2%) between the two methods over a range of a factor of 20 in temperature.

Original languageEnglish (US)
Pages (from-to)3668-3673
Number of pages6
JournalThe Journal of chemical physics
Volume97
Issue number5
DOIs
StatePublished - 1992

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Copyright 2017 Elsevier B.V., All rights reserved.

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