dorsal/arxiv
View SchemaAnalysis of an algebraic model for the chromophore vibrations of CF$_3$CHFI
| Authors | C. Jung, C. Mejia-Monasterio, H. S. Taylor |
|---|---|
| Categories | |
| ArXiv ID | physics/0403053 |
| URL | https://arxiv.org/abs/physics/0403053 |
| DOI | 10.1039/B404078N |
| Journal | Chem. Phys. Phys. Chem. 6 (2004) 3069 |
Abstract
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.
{
"annotation_id": "5d3c6298-2ed9-42fc-b0b9-32b178f29bb7",
"date_created": "2026-03-02T18:00:50.319000Z",
"date_modified": "2026-03-02T18:00:50.319000Z",
"file_hash": "a47cd757a7918d553122f2ab3267460f21056629f61e4ca3ae7b3c17b1c67f58",
"private": false,
"record": {
"abstract": "We extract the dynamics implicit in an algebraic fitted model Hamiltonian for\nthe hydrogen chromophore\u0027s vibrational motion in the molecule $CF_3CHFI$. The\noriginal model has 4 degrees of freedom, three positions and one representing\ninterbond couplings. A conserved polyad allows the reduction to 3 degrees of\nfreedom. For most quantum states we can identify the underlying motion that\nwhen quantized gives the said state. Most of the classifications,\nidentifications and assignments are done by visual inspection of the already\navailable wave function semiclassically transformed from the number\nrepresentation 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/0403053",
"authors": [
"C. Jung",
"C. Mejia-Monasterio",
"H. S. Taylor"
],
"categories": [
"physics.chem-ph",
"nlin.CD"
],
"doi": "10.1039/B404078N",
"journal_ref": "Chem. Phys. Phys. Chem. 6 (2004) 3069",
"title": "Analysis of an algebraic model for the chromophore vibrations of CF$_3$CHFI",
"url": "https://arxiv.org/abs/physics/0403053"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "302224c7-d036-4523-a4c8-aeedca66a5d6",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}