Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034403500> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2034403500 abstract "We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, XΣ−3, displays triple-bond character with a binding energy of De=89kcal∕mol and an internuclear separation of re=1.63Å. The first excited state (1Σ−5) lies 9.2kcal∕mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3–0.5e− from the metal atom to the carbon atom." @default.
- W2034403500 created "2016-06-24" @default.
- W2034403500 creator A5025812284 @default.
- W2034403500 creator A5028054457 @default.
- W2034403500 creator A5073560895 @default.
- W2034403500 date "2005-07-01" @default.
- W2034403500 modified "2023-09-23" @default.
- W2034403500 title "First principles investigation of chromium carbide, CrC" @default.
- W2034403500 cites W1971913542 @default.
- W2034403500 cites W1972879289 @default.
- W2034403500 cites W1974300559 @default.
- W2034403500 cites W1976927727 @default.
- W2034403500 cites W1990500826 @default.
- W2034403500 cites W2015115150 @default.
- W2034403500 cites W2023138049 @default.
- W2034403500 cites W2044772721 @default.
- W2034403500 cites W2046633597 @default.
- W2034403500 cites W2069006374 @default.
- W2034403500 cites W2084009741 @default.
- W2034403500 cites W2100897959 @default.
- W2034403500 cites W2318798162 @default.
- W2034403500 cites W4238239044 @default.
- W2034403500 doi "https://doi.org/10.1063/1.1926247" @default.
- W2034403500 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16035830" @default.
- W2034403500 hasPublicationYear "2005" @default.
- W2034403500 type Work @default.
- W2034403500 sameAs 2034403500 @default.
- W2034403500 citedByCount "19" @default.
- W2034403500 countsByYear W20344035002013 @default.
- W2034403500 countsByYear W20344035002015 @default.
- W2034403500 countsByYear W20344035002018 @default.
- W2034403500 crossrefType "journal-article" @default.
- W2034403500 hasAuthorship W2034403500A5025812284 @default.
- W2034403500 hasAuthorship W2034403500A5028054457 @default.
- W2034403500 hasAuthorship W2034403500A5073560895 @default.
- W2034403500 hasConcept C111806078 @default.
- W2034403500 hasConcept C121332964 @default.
- W2034403500 hasConcept C145148216 @default.
- W2034403500 hasConcept C147597530 @default.
- W2034403500 hasConcept C147789679 @default.
- W2034403500 hasConcept C149635348 @default.
- W2034403500 hasConcept C178790620 @default.
- W2034403500 hasConcept C181500209 @default.
- W2034403500 hasConcept C184779094 @default.
- W2034403500 hasConcept C185592680 @default.
- W2034403500 hasConcept C2182769 @default.
- W2034403500 hasConcept C2777529809 @default.
- W2034403500 hasConcept C32909587 @default.
- W2034403500 hasConcept C41008148 @default.
- W2034403500 hasConcept C511782168 @default.
- W2034403500 hasConcept C5335593 @default.
- W2034403500 hasConcept C544153396 @default.
- W2034403500 hasConcept C58312451 @default.
- W2034403500 hasConcept C69523127 @default.
- W2034403500 hasConcept C86025842 @default.
- W2034403500 hasConcept C93282013 @default.
- W2034403500 hasConceptScore W2034403500C111806078 @default.
- W2034403500 hasConceptScore W2034403500C121332964 @default.
- W2034403500 hasConceptScore W2034403500C145148216 @default.
- W2034403500 hasConceptScore W2034403500C147597530 @default.
- W2034403500 hasConceptScore W2034403500C147789679 @default.
- W2034403500 hasConceptScore W2034403500C149635348 @default.
- W2034403500 hasConceptScore W2034403500C178790620 @default.
- W2034403500 hasConceptScore W2034403500C181500209 @default.
- W2034403500 hasConceptScore W2034403500C184779094 @default.
- W2034403500 hasConceptScore W2034403500C185592680 @default.
- W2034403500 hasConceptScore W2034403500C2182769 @default.
- W2034403500 hasConceptScore W2034403500C2777529809 @default.
- W2034403500 hasConceptScore W2034403500C32909587 @default.
- W2034403500 hasConceptScore W2034403500C41008148 @default.
- W2034403500 hasConceptScore W2034403500C511782168 @default.
- W2034403500 hasConceptScore W2034403500C5335593 @default.
- W2034403500 hasConceptScore W2034403500C544153396 @default.
- W2034403500 hasConceptScore W2034403500C58312451 @default.
- W2034403500 hasConceptScore W2034403500C69523127 @default.
- W2034403500 hasConceptScore W2034403500C86025842 @default.
- W2034403500 hasConceptScore W2034403500C93282013 @default.
- W2034403500 hasIssue "1" @default.
- W2034403500 hasLocation W20344035001 @default.
- W2034403500 hasLocation W20344035002 @default.
- W2034403500 hasOpenAccess W2034403500 @default.
- W2034403500 hasPrimaryLocation W20344035001 @default.
- W2034403500 hasRelatedWork W1017473139 @default.
- W2034403500 hasRelatedWork W1966972082 @default.
- W2034403500 hasRelatedWork W1984511571 @default.
- W2034403500 hasRelatedWork W1999339278 @default.
- W2034403500 hasRelatedWork W2011756474 @default.
- W2034403500 hasRelatedWork W2037964353 @default.
- W2034403500 hasRelatedWork W2048295799 @default.
- W2034403500 hasRelatedWork W2241422244 @default.
- W2034403500 hasRelatedWork W3105687778 @default.
- W2034403500 hasRelatedWork W2045758003 @default.
- W2034403500 hasVolume "123" @default.
- W2034403500 isParatext "false" @default.
- W2034403500 isRetracted "false" @default.
- W2034403500 magId "2034403500" @default.
- W2034403500 workType "article" @default.