6533b850fe1ef96bd12a8175
RESEARCH PRODUCT
A mutliconfigurational study of low-lying electronic states of KO
Alfredo Sánchez De MerásRosendo Pou-amérigoIgnacio Nebot-gilLuis Serrano-andréssubject
ChemistryComputational chemistryAvoided crossingGeneral Physics and AstronomyComplete active spacePhysical and Theoretical ChemistryConfiguration interactionAtomic physicsPotential energyDiatomic moleculeBasis setMolecular electronic transitionDoublet statedescription
Abstract Potential energy curves and spectroscopic parameters of several electronic states of the KO molecule have been calculated using multi-configurational methods. The KO B 2Π state, first time theoretically described, presents a strong avoided crossing with the A 2Π state, and allows for the explanation of the observed fluorescence of the KO molecule. Eleven electronic states have been studied at all the internuclear distances. Effects of complete active space and basis set selections on the results are also analyzed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1992-05-01 | Chemical Physics |