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
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
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.
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