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The quasiparticle concept in vibrational–electronic problems in molecules. I. Partitioning of the vibrational–electronic Hamiltonian
Author(s) -
Hubač Ivan,
Svrček Michal
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560330504
Subject(s) - anharmonicity , hamiltonian (control theory) , quasiparticle , adiabatic process , physics , boson , quantum mechanics , second quantization , vibrational partition function , molecular vibration , chemistry , molecule , quantum , hot band , mathematics , creation and annihilation operators , mathematical optimization , superconductivity
The partitioning of the vibrational–electronic Hamiltonian is presented. This partitioning is based on a new quasiparticle transformation that is constructed in such a way that the adiabatic approximation is included into the unperturbed Hamiltonian; nonadiabacity, anharmonicity, and electron correlation are treated as perturbations. We also present the second quantization treatment for bosons. The many body perturbation theory expansion for the vibrational–electronic Hamiltonian is suggested. A comparison of this approach is made with gradient techniques.