Physics – Chemical Physics
Scientific paper
2004-03-08
Chem. Phys. Phys. Chem. 6 (2004) 3069
Physics
Chemical Physics
27 pages, 5 figures, submitted to Physical Chemistry Chemical Physics
Scientific paper
10.1039/b404078n
We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the hydrogen chromophore's vibrational motion in the molecule $CF_3CHFI$. The original model has 4 degrees of freedom, three positions and one representing interbond couplings. A conserved polyad allows the reduction to 3 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.
Jung Chulwoo
Mejia-Monasterio Carlos
Taylor Stuart H.
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