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@inbook{46162, author = {Hubač, Ivan}, address = {Hardcover}, booktitle = {Frontiers in Quantum Systems in Chemistry and Physics}, keywords = {Many-Body Problem, QSCP, Quantum Mechanics, Theoretical Chemistry, Canonical Transformation, Molecular Hamiltonian}, language = {eng}, location = {Hardcover}, isbn = {978-1-4020-8706-6}, pages = {1-27}, publisher = {Springer}, title = {The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations}, year = {2008} }
TY - CHAP ID - 46162 AU - Hubač, Ivan PY - 2008 TI - The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations PB - Springer CY - Hardcover SN - 9781402087066 KW - Many-Body Problem, QSCP, Quantum Mechanics, Theoretical Chemistry, Canonical Transformation, Molecular Hamiltonian N2 - 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. ER -
HUBAČ, Ivan. The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations. In \textit{Frontiers in Quantum Systems in Chemistry and Physics}. Hardcover: Springer, 2008, p.~1-27. ISBN~978-1-4020-8706-6.
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