The quasiparticle concept in vibrational–electronic problems in molecules. I. Partitioning of the vibrational–electronic Hamiltonian | Zendy

Hubač Ivan | Zendy; Svrček Michal | Zendy

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research