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Complex time dependent wave packet technique for thermal equilibrium systems - Electronic spectraA time dependent wave packet method is presented for the rapid calculation of the properties of systems in thermal equilibrium and is applied, as an illustration, to electronic spectra. The thawed Gaussian approximation to quantum wave packet dynamics combined with evaluation of the density matrix operator by imaginary time propagation is shown to give exact electronic spectra for harmonic potentials and excellent results for both a Morse potential and for the band contours of the three transitions of the visible electronic absorption spectrum of the iodine molecule. The method, in principle, can be extended to many atoms (e.g., condensed phases) and to other properties (e.g., infrared and Raman spectra and thermodynamic variables).
Document ID
19840057113
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Reimers, J. R.
(California Univ. La Jolla, CA, United States)
Wilson, K. R.
(California, University La Jolla, CA, United States)
Heller, E. J.
(Los Alamos National Laboratory Los Alamos, NM, United States)
Date Acquired
August 12, 2013
Publication Date
November 15, 1983
Publication Information
Publication: Journal of Chemical Physics
Volume: 79
ISSN: 0021-9606
Subject Category
Nuclear And High-Energy Physics
Accession Number
84A39900
Distribution Limits
Public
Copyright
Other

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