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
Edition
Hardcover, Frontiers in Quantum Systems in Chemistry and Physics, p. 1-27, 27 pp. 2008
Other information
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
Keywords in English
Many-Body Problem, QSCP, Quantum Mechanics, Theoretical Chemistry, Canonical Transformation, Molecular Hamiltonian
Tags
International impact, Reviewed
Links
MSM4781305903, plan (intention).
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.
Displayed: 9/3/2025 22:29