Matches in SemOpenAlex for { <https://semopenalex.org/work/W2013454287> ?p ?o ?g. }
- W2013454287 endingPage "8247" @default.
- W2013454287 startingPage "8241" @default.
- W2013454287 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 Σ2 + state, with a Π2 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 Σ21/2+ state undergoes an avoided crossing with the Π21/2 state, and we therefore designate the ground state as X12. This state is essentially Σ21/2+ at short R, but essentially Π21/2 at long R; there is a corresponding A12 state with the opposite behavior. These states have significantly different shapes and so spectroscopy from the adiabatic states. Finally, we calculate the dissociation energy D0, of KO as 66±1 kcal mol−1 and derive ΔHf(KO, 0 K) as 13.6±1 kcal mol−1." @default.
- W2013454287 created "2016-06-24" @default.
- W2013454287 creator A5029505639 @default.
- W2013454287 creator A5061702184 @default.
- W2013454287 creator A5084272462 @default.
- W2013454287 date "2002-10-22" @default.
- W2013454287 modified "2023-09-23" @default.
- W2013454287 title "What is the ground electronic state of KO?" @default.
- W2013454287 cites W1556872058 @default.
- W2013454287 cites W1941776267 @default.
- W2013454287 cites W1963540781 @default.
- W2013454287 cites W1964989895 @default.
- W2013454287 cites W1967866957 @default.
- W2013454287 cites W1970575768 @default.
- W2013454287 cites W1973855356 @default.
- W2013454287 cites W1982683629 @default.
- W2013454287 cites W1987603886 @default.
- W2013454287 cites W1990323782 @default.
- W2013454287 cites W1995482920 @default.
- W2013454287 cites W1996213223 @default.
- W2013454287 cites W1997475539 @default.
- W2013454287 cites W1998357855 @default.
- W2013454287 cites W1998627666 @default.
- W2013454287 cites W2001322650 @default.
- W2013454287 cites W2009135516 @default.
- W2013454287 cites W2016498686 @default.
- W2013454287 cites W2017298169 @default.
- W2013454287 cites W2018937156 @default.
- W2013454287 cites W2025169979 @default.
- W2013454287 cites W2041344066 @default.
- W2013454287 cites W2041779689 @default.
- W2013454287 cites W2047925758 @default.
- W2013454287 cites W2065971882 @default.
- W2013454287 cites W2066975750 @default.
- W2013454287 cites W2070732924 @default.
- W2013454287 cites W2071722039 @default.
- W2013454287 cites W2073438175 @default.
- W2013454287 cites W2073911681 @default.
- W2013454287 cites W2078656885 @default.
- W2013454287 cites W2081035903 @default.
- W2013454287 cites W2083122608 @default.
- W2013454287 cites W2087697718 @default.
- W2013454287 cites W2088591881 @default.
- W2013454287 cites W2092713004 @default.
- W2013454287 cites W2117610958 @default.
- W2013454287 cites W2148941593 @default.
- W2013454287 cites W2150601471 @default.
- W2013454287 cites W2152849870 @default.
- W2013454287 cites W3021519056 @default.
- W2013454287 doi "https://doi.org/10.1063/1.1511179" @default.
- W2013454287 hasPublicationYear "2002" @default.
- W2013454287 type Work @default.
- W2013454287 sameAs 2013454287 @default.
- W2013454287 citedByCount "22" @default.
- W2013454287 countsByYear W20134542872018 @default.
- W2013454287 countsByYear W20134542872019 @default.
- W2013454287 countsByYear W20134542872020 @default.
- W2013454287 countsByYear W20134542872021 @default.
- W2013454287 crossrefType "journal-article" @default.
- W2013454287 hasAuthorship W2013454287A5029505639 @default.
- W2013454287 hasAuthorship W2013454287A5061702184 @default.
- W2013454287 hasAuthorship W2013454287A5084272462 @default.
- W2013454287 hasBestOaLocation W20134542872 @default.
- W2013454287 hasConcept C102931765 @default.
- W2013454287 hasConcept C109663097 @default.
- W2013454287 hasConcept C11413529 @default.
- W2013454287 hasConcept C121332964 @default.
- W2013454287 hasConcept C147597530 @default.
- W2013454287 hasConcept C147789679 @default.
- W2013454287 hasConcept C152365726 @default.
- W2013454287 hasConcept C178790620 @default.
- W2013454287 hasConcept C184779094 @default.
- W2013454287 hasConcept C185592680 @default.
- W2013454287 hasConcept C19637589 @default.
- W2013454287 hasConcept C32909587 @default.
- W2013454287 hasConcept C33923547 @default.
- W2013454287 hasConcept C48103436 @default.
- W2013454287 hasConcept C62396407 @default.
- W2013454287 hasConcept C62520636 @default.
- W2013454287 hasConcept C65956243 @default.
- W2013454287 hasConcept C69523127 @default.
- W2013454287 hasConceptScore W2013454287C102931765 @default.
- W2013454287 hasConceptScore W2013454287C109663097 @default.
- W2013454287 hasConceptScore W2013454287C11413529 @default.
- W2013454287 hasConceptScore W2013454287C121332964 @default.
- W2013454287 hasConceptScore W2013454287C147597530 @default.
- W2013454287 hasConceptScore W2013454287C147789679 @default.
- W2013454287 hasConceptScore W2013454287C152365726 @default.
- W2013454287 hasConceptScore W2013454287C178790620 @default.
- W2013454287 hasConceptScore W2013454287C184779094 @default.
- W2013454287 hasConceptScore W2013454287C185592680 @default.
- W2013454287 hasConceptScore W2013454287C19637589 @default.
- W2013454287 hasConceptScore W2013454287C32909587 @default.
- W2013454287 hasConceptScore W2013454287C33923547 @default.
- W2013454287 hasConceptScore W2013454287C48103436 @default.
- W2013454287 hasConceptScore W2013454287C62396407 @default.
- W2013454287 hasConceptScore W2013454287C62520636 @default.
- W2013454287 hasConceptScore W2013454287C65956243 @default.