6533b7d9fe1ef96bd126c0d1
RESEARCH PRODUCT
MCSCF determination of the KO molecule ground state.
Ignacio Nebot-gilRosendo Pou-amérigoAlfredo Sánchez De MerásLuis Serrano-andréssubject
ChemistryIonic bondingElectronic structureCondensed Matter PhysicsBiochemistryMolecular physicsDiatomic moleculeSymmetry (physics)Bond lengthAb initio quantum chemistry methodsComputational chemistryPhysical and Theoretical ChemistryGround stateBasis setdescription
Abstract Ab initio calculations at the MC/CASSCF level are used to determine in an accurate way the nature and position of the ground state of the KO molecule. The characteristic 2 Π and 2 Σ + alkali monoxide ionic states show a theoretical energy separation of about 0.04 eV, which produces opposite results by authors in favour of one or the other symmetry. We test the basis set dependence and active space dependence of the calculated energetical ordering of both states, with an extensive study of the active orbitais selection; the results show a ground state of 2 Σ + symmetry.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1992-02-01 | Journal of Molecular Structure: THEOCHEM |