Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/5062
DC Field | Value | Language |
---|---|---|
dc.contributor | Department of Applied Biology and Chemical Technology | - |
dc.creator | Lee, EPF | - |
dc.creator | Soldán, P | - |
dc.creator | Wright, TG | - |
dc.date.accessioned | 2014-12-11T08:29:03Z | - |
dc.date.available | 2014-12-11T08:29:03Z | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10397/5062 | - |
dc.language.iso | en | en_US |
dc.publisher | American Institute of Physics | en_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.subject | Potassium compounds | en_US |
dc.subject | Coupled cluster calculations | en_US |
dc.subject | Ground states | en_US |
dc.subject | Potential energy surfaces | en_US |
dc.subject | Energy level crossing | en_US |
dc.subject | Ab initio calculations | en_US |
dc.subject | Spin-orbit interactions | en_US |
dc.subject | Dissociation energies | en_US |
dc.subject | Relativistic corrections | en_US |
dc.title | What is the ground electronic state of KO? | en_US |
dc.type | Journal/Magazine Article | en_US |
dc.identifier.spage | 8241 | - |
dc.identifier.epage | 8247 | - |
dc.identifier.volume | 117 | - |
dc.identifier.issue | 18 | - |
dc.identifier.doi | 10.1063/1.1511179 | - |
dcterms.abstract | High-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.accessRights | open access | en_US |
dcterms.bibliographicCitation | Journal of chemical physics, 8 Nov. 2002, v. 117, no. 18, p. 8241-8247 | - |
dcterms.isPartOf | Journal of chemical physics | - |
dcterms.issued | 2002-11-08 | - |
dc.identifier.isi | WOS:000178990700011 | - |
dc.identifier.scopus | 2-s2.0-0037044990 | - |
dc.identifier.eissn | 1089-7690 | - |
dc.description.oa | Version of Record | en_US |
dc.identifier.FolderNumber | OA_IR/PIRA | en_US |
dc.description.pubStatus | Published | en_US |
dc.description.oaCategory | VoR allowed | en_US |
Appears in Collections: | Journal/Magazine Article |
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Lee_What_ground_electronic.pdf | 691.88 kB | Adobe PDF | View/Open |
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