C 2008

The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations

HUBAČ, Ivan

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

Language

English

Type of outcome

Kapitola resp. kapitoly v odborné knize

Field of Study

10301 Atomic, molecular and chemical physics

Confidentiality degree

není předmětem státního či obchodního tajemství

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).
Změněno: 27/1/2021 14:47, Mgr. Pavlína Jalůvková

Abstract

V originále

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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