6533b860fe1ef96bd12c3954
RESEARCH PRODUCT
Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule
A.e. MalevichAnton V. HlinistyM. TamanisM. B. ShundalauR. FerberG. A. PitsevichA. A. Min’kosubject
010304 chemical physicsAb initiochemistry.chemical_elementOvertone bandSpin–orbit interactionCondensed Matter Physics01 natural sciencesBiochemistryMolecular physicsPotential energyDissociation (chemistry)Rubidiumsymbols.namesakeDipolechemistryFranck–Condon principle0103 physical sciences:ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика [ЭБ БГУ]Physics::Atomic and Molecular ClusterssymbolsPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physics010306 general physicsdescription
The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin–orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm ?1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0...24, J 00 = 25, 27) transitions satisfactory reflect the experimentally observed intensities distribution.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-08-01 |