Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5062
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dc.contributorDepartment of Applied Biology and Chemical Technology-
dc.creatorLee, EPF-
dc.creatorSoldán, P-
dc.creatorWright, TG-
dc.date.accessioned2014-12-11T08:29:03Z-
dc.date.available2014-12-11T08:29:03Z-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10397/5062-
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights© 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in E. P. F. Lee et al., J. Chem. Phys. 117, 8241 (2002) and may be found at http://link.aip.org/link/?jcp/117/8241.en_US
dc.subjectPotassium compoundsen_US
dc.subjectCoupled cluster calculationsen_US
dc.subjectGround statesen_US
dc.subjectPotential energy surfacesen_US
dc.subjectEnergy level crossingen_US
dc.subjectAb initio calculationsen_US
dc.subjectSpin-orbit interactionsen_US
dc.subjectDissociation energiesen_US
dc.subjectRelativistic correctionsen_US
dc.titleWhat is the ground electronic state of KO?en_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.spage8241-
dc.identifier.epage8247-
dc.identifier.volume117-
dc.identifier.issue18-
dc.identifier.doi10.1063/1.1511179-
dcterms.abstractHigh-level, restricted coupled cluster with singles, doubles, and perturbative triples calculations are performed to determine the ground electronic state of KO. In the absence of spin–orbit coupling, we find that the ground state is a ²Σ⁺ state, with a² Π state lying just over 200 cm⁻¹ higher in energy. We ascertain that basis set extension, higher-order correlation energy, mass-velocity, and Darwin relativistic terms do not change this ordering. We then calculate the low-lying Ω states when spin–orbit coupling is turned on. The ²Σ⁺ ₁/₂state undergoes an avoided crossing with the 2Π ₁/₂state, and we therefore designate the ground state as X ½. This state is essentially ²Σ⁺ ₁/₂at short R, but essentially 2Π ₁/₂at long R; there is a corresponding A ½ state with the opposite behavior. These states have significantly different shapes and so spectroscopy from the adiabatic states. Finally, we calculate the dissociation energy D ₒ, of KO as 66±1 kcal mol⁻¹ and derive ΔH[sub f](KO, 0 K) as 13.6±1 kcal mol⁻¹.-
dcterms.accessRightsopen accessen_US
dcterms.bibliographicCitationJournal of chemical physics, 8 Nov. 2002, v. 117, no. 18, p. 8241-8247-
dcterms.isPartOfJournal of chemical physics-
dcterms.issued2002-11-08-
dc.identifier.isiWOS:000178990700011-
dc.identifier.scopus2-s2.0-0037044990-
dc.identifier.eissn1089-7690-
dc.description.oaVersion of Recorden_US
dc.identifier.FolderNumberOA_IR/PIRAen_US
dc.description.pubStatusPublisheden_US
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