HUBAČ, Ivan. The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations. In Frontiers in Quantum Systems in Chemistry and Physics. Hardcover: Springer, 2008, p. 1-27. ISBN 978-1-4020-8706-6.
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Basic information
Original name The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations
Authors HUBAČ, Ivan.
Edition Hardcover, Frontiers in Quantum Systems in Chemistry and Physics, p. 1-27, 27 pp. 2008.
Publisher Springer
Other information
Original language English
Type of outcome Chapter(s) of a specialized book
Field of Study 10301 Atomic, molecular and chemical physics
Confidentiality degree is not subject to a state or trade secret
Organization unit Faculty of Philosophy and Science in Opava
ISBN 978-1-4020-8706-6
Keywords in English Many-Body Problem, QSCP, Quantum Mechanics, Theoretical Chemistry, Canonical Transformation, Molecular Hamiltonian
Tags UF
Tags International impact, Reviewed
Links MSM4781305903, plan (intention).
Changed by Changed by: Mgr. Pavlína Jalůvková, učo 25213. Changed: 27/1/2021 14:47.
Abstract
The interaction between electrons and phonons in molecules is investigated using a formulation in which the total molecular Hamiltonian is subjected to two canonical transformations. The first of these transformations, which we term the normal coordinatetransformation, passes from a crude representation, which we term the clamped nuclei representation, in terms of basis functions defined with respect to some fixed geometry of the nuclei, R0, to a representation in terms of basis functions depending onR. This transformation mixes electronic and vibrational motions and leads to a simple formulae for adiabatic corrections. The second transformation, termed the momentum transformation, leads to a non-adiabatic (or diabatic) representation.
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