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Semiclassical and Quantum Vibrational Intensities

Wardlaw, D. M. and Noid, D. W. and Marcus, R. A. (1984) Semiclassical and Quantum Vibrational Intensities. Journal of Physical Chemistry, 88 (3). pp. 536-547. ISSN 0022-3654 . https://resolver.caltech.edu/CaltechAUTHORS:20150629-122749538

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Abstract

The semiclassical theory of infrared vibrational intensities is extended and applied to multidimensional systems. The validity and utility of the semiclassical approach is assessed by comparison with perturbative and exact quantum results for one nonresonant and two resonant model Hamiltonian systems. Approximate mean trajectories are found to provide intensities accurate to within ~20% and frequencies accurate to within ~ 1% for almost all transitions studied. More accurate semiclassical results can be obtained by using exact mean trajectories and, for intensities in the nonresonant system, trajectories determined by an improved correspondence rule. The advantages and limitations of the semiclassical method are summarized.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/j150647a044DOIArticle
http://pubs.acs.org/doi/abs/10.1021/j150647a044PublisherArticle
ORCID:
AuthorORCID
Marcus, R. A.0000-0001-6547-1469
Additional Information:© 1984 American Chemical Society. Received August 3, 1983. The research was supported by the U.S. Department of Energy under Contract W-7495-eng-26 with Union Carbide Corporation (at Oak Ridge) and the National Science Foundation (at California Institute of Technology). We thank Dr. M. L. Koszykowski for useful discussions throughout this work.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)W-7495-eng-26
NSFUNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics6873
Issue or Number:3
Record Number:CaltechAUTHORS:20150629-122749538
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150629-122749538
Official Citation:Wardlaw, D. M., Noid, D. W., & Marcus, R. A. (1984). Semiclassical and quantum vibrational intensities. The Journal of Physical Chemistry, 88(3), 536-547. doi: 10.1021/j150647a044
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58672
Collection:CaltechAUTHORS
Deposited By: Joanne McCole
Deposited On:29 Jun 2015 20:07
Last Modified:22 Nov 2019 09:58

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