6533b851fe1ef96bd12a9053
RESEARCH PRODUCT
Tensorial development of the rovibronic Hamiltonian and transition moment operators for octahedral molecules
Vincent BoudonMichel LoeteM. Reysubject
[PHYS]Physics [physics]010304 chemical physicsChemistryOrganic ChemistryDegenerate energy levelsTransition dipole momentRotational–vibrational spectroscopy010402 general chemistry01 natural sciencesSpectral line0104 chemical sciencesAnalytical ChemistryInorganic Chemistrysymbols.namesakeDipolePolarizabilityQuantum mechanics0103 physical sciencessymbolsPhysics::Chemical PhysicsHamiltonian (quantum mechanics)ComputingMilieux_MISCELLANEOUSSpectroscopyGroup theorydescription
Abstract We present a development of the Hamiltonian, dipole moment and polarizability operators of octahedral XY 6 molecules in a degenerate electronic state. These rovibronic operators are written with the aid of a tensorial formalism derived from the one already used in Dijon in the case of molecules in a non-degenerate electronic state. Electronic operators are defined from the group theory properties. Transition moment operators are introduced in order to consider rovibronic transitions. Spectrum simulations are made thanks to a new version of the HTDS sofware [J. Quant. Spectrosc. Radiat. Transfer 66 (2000) 16] used for the calculation of rovibrational spectra.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-12-01 | Journal of Molecular Structure |