Actions for Quantitative Molecular Thermochemistry Based on Path Integrals [electronic resource].

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Quantitative Molecular Thermochemistry Based on Path Integrals [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2005.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
PDF-file: 31 pages; size: 0.2 Mbytes
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal mode analysis to calculate the vibrational and rotational contributions. We utilize path integral Monte Carlo (PIMC) for going beyond the harmonic analysis, to calculate the vibrational and rotational contributions to ab initio energies. This is an application and extension of a method previously developed in our group.
Report Numbers
E 1.99:ucrl-jrnl-210598
ucrl-jrnl-210598
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Note
Published through SciTech Connect.
03/14/2005.
"ucrl-jrnl-210598"
Journal of Chemical Physics 123 3 ISSN 0021-9606; JCPSA6 FT
Fried, L E; Glaesemann, K R.
Funding Information
W-7405-ENG-48
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