dorsal/arxiv
View SchemaNon-adiabatic molecular Hamiltonian: Canonical transformation coupling electronic and vibrational motions
| Authors | Ivan Hubac, Peter Babinec, Martin Polasek, Jan Urban, Pavel Mach, Jozef Masik, Jerzy Leszczynski |
|---|---|
| Categories | |
| ArXiv ID | physics/9806024 |
| URL | https://arxiv.org/abs/physics/9806024 |
Abstract
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can pass from crude approximation to adiabatic approximation and then to non-adiabatic (diabatic) Hamiltonian. This leads to renormalized fermions and renormalized diabatic phonons. Simple calculations on $H_{2}$, $HD$, and $D_{2}$ systems are performed and compared with previous approaches. Problem of electronic quasi-degeneracy is discussed.
{
"annotation_id": "0807a84f-bc88-45f3-ac1e-c25119599b0a",
"date_created": "2026-03-02T18:01:21.294000Z",
"date_modified": "2026-03-02T18:01:21.294000Z",
"file_hash": "ec593c65e3a8c76212b63d2cfd2794713ec3c0227ec14e7409507700b2c8968b",
"private": false,
"record": {
"abstract": "The coupling of electronic and vibrational motion is studied by two canonical\ntransformations namely normal coordinate transformation and momentum\ntransformation on molecular Hamiltonian. It is shown that by these\ntransformations we can pass from crude approximation to adiabatic approximation\nand then to non-adiabatic (diabatic) Hamiltonian. This leads to renormalized\nfermions and renormalized diabatic phonons. Simple calculations on $H_{2}$,\n$HD$, and $D_{2}$ systems are performed and compared with previous approaches.\nProblem of electronic quasi-degeneracy is discussed.",
"arxiv_id": "physics/9806024",
"authors": [
"Ivan Hubac",
"Peter Babinec",
"Martin Polasek",
"Jan Urban",
"Pavel Mach",
"Jozef Masik",
"Jerzy Leszczynski"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"title": "Non-adiabatic molecular Hamiltonian: Canonical transformation coupling electronic and vibrational motions",
"url": "https://arxiv.org/abs/physics/9806024"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "9f15643e-8dc2-4d3f-8505-a4c5cb67fde6",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}