dorsal/arxiv
View SchemaSpectroscopic Interpretation: The High Vibrations of CDBrClF
| Authors | C. Jung, C. Mejia-Monasterio, H. S. Taylor |
|---|---|
| Categories | |
| ArXiv ID | physics/0403052 |
| URL | https://arxiv.org/abs/physics/0403052 |
| DOI | 10.1063/1.1644795 |
| Journal | J. Chem. Phys., 120 (2004) 4194 |
Abstract
We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing interbond couplings. A conserved polyad allows in a semiclassical approach 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.
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"abstract": "We extract the dynamics implicit in an algebraic fitted model Hamiltonian for\nthe deuterium chromophore\u0027s vibrational motion in the molecule CDBrClF. The\noriginal model has 4 degrees of freedom, three positions and one representing\ninterbond couplings. A conserved polyad allows in a semiclassical approach the\nreduction to 3 degrees of freedom. For most quantum states we can identify the\nunderlying motion that when quantized gives the said state. Most of the\nclassifications, identifications and assignments are done by visual inspection\nof the already available wave function semiclassically transformed from the\nnumber representation to a representation on the reduced dimension toroidal\nconfiguration space corresponding to the classical action and angle variables.\nThe concentration of the wave function density to lower dimensional subsets\ncentered on idealized simple lower dimensional organizing structures and the\nbehavior of the phase along such organizing centers already reveals the atomic\nmotion. Extremely little computational work is needed.",
"arxiv_id": "physics/0403052",
"authors": [
"C. Jung",
"C. Mejia-Monasterio",
"H. S. Taylor"
],
"categories": [
"physics.chem-ph",
"nlin.CD"
],
"doi": "10.1063/1.1644795",
"journal_ref": "J. Chem. Phys., 120 (2004) 4194",
"title": "Spectroscopic Interpretation: The High Vibrations of CDBrClF",
"url": "https://arxiv.org/abs/physics/0403052"
},
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