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Semiclassical theory of Fermi resonance between stretching and bending modes in polyatomic molecules

Voth, Gregory A. and Marcus, R. A. (1985) Semiclassical theory of Fermi resonance between stretching and bending modes in polyatomic molecules. Journal of Chemical Physics, 82 (9). pp. 4064-4072. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120629-080822904

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Abstract

Approximate semiclassical solutions are developed for a system of a Morse oscillator coupled to a harmonic oscillator via a nonlinear perturbation. This system serves as a model for the interaction of an excited stretching mode with a bending mode in a polyatomic molecule. Three semiclassical methods are used to treat this model. In particular, a matrix diagonalization, a two‐state model, and a uniform semiclassical approximation (USC) based on Mathieu functions are each used to determine the splittings and state mixing involved in these stretch–bend Fermi resonances. For small perturbations, approximate analytic semiclassical expressions are obtained for the system treated. These analytic expressions are given for the splittings using a two‐state or USC method and for the overlaps of the zeroth order states with the eigenstates of the molecule using a USC method.


Item Type:Article
Related URLs:
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http://dx.doi.org/10.1063/1.448847DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v82/i9/p4064_s1PublisherUNSPECIFIED
Additional Information:© 1985 American Institute of Physics. Received 19 November 1984; accepted 14 January 1985. This work was supported by a grant from the National Science Foundation.
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Subject Keywords:POLYATOMIC MOLECULES, FERMI RESONANCE, OSCILLATION MODES, VIBRATIONAL STATES, SEMICLASSICAL APPROXIMATION
Classification Code:PACS: 33.20.Tp
Record Number:CaltechAUTHORS:20120629-080822904
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120629-080822904
Official Citation:Semiclassical theory of Fermi resonance between stretching and bending modes in polyatomic molecules Gregory A. Voth and R. A. Marcus J. Chem. Phys. 82, 4064 (1985); http://dx.doi.org/10.1063/1.448847
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32185
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:02 Jul 2012 16:42
Last Modified:26 Dec 2012 15:26

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