Issue 12, 2004

Analysis of an algebraic model for the chromophore vibrations of CF3CHFI

Abstract

We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the hydrogen chromophore’s vibrational motion in the molecule CF3CHFI. The original model has four degrees of freedom, a conserved polyad allows the reduction to three degrees of freedom. For most quantum states we can identify the underlying motion that when quantized gives the said state. Most of the classifications, identifications and assignments are done by visual inspection of the already available wave function semiclassically transformed from the number representation to a representation on the reduced dimension toroidal configuration space corresponding to the classical action and angle variables. The concentration of the wave function density to lower dimensional subsets centered on idealized simple lower dimensional organizing structures and the behavior of the phase along such organizing centers already reveals the atomic motion. Extremely little computational work is needed.

Article information

Article type
Paper
Submitted
17 Mar 2004
Accepted
15 Apr 2004
First published
10 May 2004

Phys. Chem. Chem. Phys., 2004,6, 3069-3076

Analysis of an algebraic model for the chromophore vibrations of CF3CHFI

C. Jung, C. Mejia-Monasterio and H. S. Taylor, Phys. Chem. Chem. Phys., 2004, 6, 3069 DOI: 10.1039/B404078N

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