Detailed Information on Publication Record
2008
The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations
HUBAČ, IvanBasic information
Original name
The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations
Authors
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
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.