6533b861fe1ef96bd12c4375
RESEARCH PRODUCT
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states.
Ruvin FerberAndréi ZaitsevskiiRenzo Cimiragliasubject
Angular momentumChemistryAb initioGeneral Physics and AstronomyElectronic structureDiatomic moleculesymbols.namesakeMatrix (mathematics)Ab initio quantum chemistry methodssymbolsPhysical and Theoretical ChemistryAtomic physicsHamiltonian (quantum mechanics)Adiabatic processdescription
Abstract We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B 0 + u → B ″1 u predissociation matrix elements in I 2 and interactions in the B 0 + u ∼ B 1 u complex of Te 2 are reported.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-04-01 |