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Quantum free-energy calculations: A three-dimensional test case.
- Source :
-
Journal of Chemical Physics . 9/1/1992, Vol. 97 Issue 5, p3668. 6p. - Publication Year :
- 1992
-
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. XX, ▪▪▪▪ (19▪▪)] 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *HYDROCHLORIC acid
*MOLECULES
*FOURIER series
*QUANTUM theory
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 97
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7646750
- Full Text :
- https://doi.org/10.1063/1.462949