Non-adiabatic molecular Hamiltonian: Canonical transformation coupling electronic and vibrational motions

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dc.creatorHubac, Ivan
dc.creatorBabinec, Peter
dc.creatorPolasek, Martin
dc.creatorUrban, Jan
dc.creatorMach, Pavel
dc.creatorMasik, Jozef
dc.creatorLeszczynski, Jerzy
dc.date1998-06-17
dc.date.accessioned2026-07-07T05:56:12Z
dc.date.available2026-07-07T05:56:12Z
dc.descriptionThe 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.
dc.description25 pages, revtex
dc.identifierhttps://arxiv.org/abs/physics/9806024
dc.identifierhttp://arxiv.org/abs/physics/9806024
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87521
dc.subjectChemical Physics
dc.subjectAtomic and Molecular Clusters
dc.titleNon-adiabatic molecular Hamiltonian: Canonical transformation coupling electronic and vibrational motions
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