Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080835098> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W2080835098 endingPage "2040" @default.
- W2080835098 startingPage "2034" @default.
- W2080835098 abstract "Ab initio calculations with uniform quality gaussian basis set were carried out at the RHF-SCF and CI level on the potential energy curves of the low lying triplet states of Be 2 and Be 3 . The lowest excited state, the [Formula: see text] state of Be 2 is 26.0 kcal/mol higher in energy than the ground [Formula: see text] state, and 39.4 kcal/mol lower than the separated Be( 1 S 0 ) + Be( 3 P) atoms, with the s, p, d basis set. The next higher triplet state, the 3 Π g , is only 8.7 kcal/mol above the lowest [Formula: see text] state. The [Formula: see text] and 3 Π u states lie comparatively much higher than the [Formula: see text] state. All the triplet state potential curves have a bonding nature. The lowest triplet state [Formula: see text] in Be 3 with D ∞h symmetry lies ~15 kcal/mol above the ground [Formula: see text] state, and 48.2 kcal/mol lower than the separated atoms, 2Be( 1 S 0 ) + Be( 3 P). The [Formula: see text] state has 1,3-diradical character and in all the higher triplet states α spin electrons are delocalized among the three Be atoms. The next higher triplet state 3 Π u is 7.7 kcal/mol above the lowest [Formula: see text] state. The [Formula: see text] and 3 Π g states lie much higher than the [Formula: see text] and 3 Π u states. Like the triplet states of Be 2 , all Be 3 triplet states have a bonding nature. Reaction path studies on the Be( 3 P) energy transfer reactions, [Formula: see text] and [Formula: see text] show that these reactions do not feature any activation energy barrier." @default.
- W2080835098 created "2016-06-24" @default.
- W2080835098 creator A5041289695 @default.
- W2080835098 creator A5085564609 @default.
- W2080835098 date "1988-08-01" @default.
- W2080835098 modified "2023-09-23" @default.
- W2080835098 title "Ab initio molecular orbital studies of the potential energy curves for the low lying triplet states of Be2 and Be3" @default.
- W2080835098 doi "https://doi.org/10.1139/v88-327" @default.
- W2080835098 hasPublicationYear "1988" @default.
- W2080835098 type Work @default.
- W2080835098 sameAs 2080835098 @default.
- W2080835098 citedByCount "12" @default.
- W2080835098 countsByYear W20808350982012 @default.
- W2080835098 countsByYear W20808350982016 @default.
- W2080835098 crossrefType "journal-article" @default.
- W2080835098 hasAuthorship W2080835098A5041289695 @default.
- W2080835098 hasAuthorship W2080835098A5085564609 @default.
- W2080835098 hasBestOaLocation W20808350981 @default.
- W2080835098 hasConcept C11413529 @default.
- W2080835098 hasConcept C117633835 @default.
- W2080835098 hasConcept C121332964 @default.
- W2080835098 hasConcept C147120987 @default.
- W2080835098 hasConcept C147597530 @default.
- W2080835098 hasConcept C152365726 @default.
- W2080835098 hasConcept C178790620 @default.
- W2080835098 hasConcept C181073934 @default.
- W2080835098 hasConcept C181500209 @default.
- W2080835098 hasConcept C184779094 @default.
- W2080835098 hasConcept C185592680 @default.
- W2080835098 hasConcept C21690051 @default.
- W2080835098 hasConcept C2781442258 @default.
- W2080835098 hasConcept C33062035 @default.
- W2080835098 hasConcept C40567970 @default.
- W2080835098 hasConcept C41008148 @default.
- W2080835098 hasConcept C48103436 @default.
- W2080835098 hasConcept C62520636 @default.
- W2080835098 hasConcept C65956243 @default.
- W2080835098 hasConcept C69523127 @default.
- W2080835098 hasConcept C70050531 @default.
- W2080835098 hasConcept C76766466 @default.
- W2080835098 hasConcept C8010536 @default.
- W2080835098 hasConceptScore W2080835098C11413529 @default.
- W2080835098 hasConceptScore W2080835098C117633835 @default.
- W2080835098 hasConceptScore W2080835098C121332964 @default.
- W2080835098 hasConceptScore W2080835098C147120987 @default.
- W2080835098 hasConceptScore W2080835098C147597530 @default.
- W2080835098 hasConceptScore W2080835098C152365726 @default.
- W2080835098 hasConceptScore W2080835098C178790620 @default.
- W2080835098 hasConceptScore W2080835098C181073934 @default.
- W2080835098 hasConceptScore W2080835098C181500209 @default.
- W2080835098 hasConceptScore W2080835098C184779094 @default.
- W2080835098 hasConceptScore W2080835098C185592680 @default.
- W2080835098 hasConceptScore W2080835098C21690051 @default.
- W2080835098 hasConceptScore W2080835098C2781442258 @default.
- W2080835098 hasConceptScore W2080835098C33062035 @default.
- W2080835098 hasConceptScore W2080835098C40567970 @default.
- W2080835098 hasConceptScore W2080835098C41008148 @default.
- W2080835098 hasConceptScore W2080835098C48103436 @default.
- W2080835098 hasConceptScore W2080835098C62520636 @default.
- W2080835098 hasConceptScore W2080835098C65956243 @default.
- W2080835098 hasConceptScore W2080835098C69523127 @default.
- W2080835098 hasConceptScore W2080835098C70050531 @default.
- W2080835098 hasConceptScore W2080835098C76766466 @default.
- W2080835098 hasConceptScore W2080835098C8010536 @default.
- W2080835098 hasIssue "8" @default.
- W2080835098 hasLocation W20808350981 @default.
- W2080835098 hasOpenAccess W2080835098 @default.
- W2080835098 hasPrimaryLocation W20808350981 @default.
- W2080835098 hasRelatedWork W1017473139 @default.
- W2080835098 hasRelatedWork W1999339278 @default.
- W2080835098 hasRelatedWork W2004268507 @default.
- W2080835098 hasRelatedWork W2075580158 @default.
- W2080835098 hasRelatedWork W2078349137 @default.
- W2080835098 hasRelatedWork W2092091256 @default.
- W2080835098 hasRelatedWork W2241422244 @default.
- W2080835098 hasRelatedWork W2319366506 @default.
- W2080835098 hasRelatedWork W2347506131 @default.
- W2080835098 hasRelatedWork W280286860 @default.
- W2080835098 hasVolume "66" @default.
- W2080835098 isParatext "false" @default.
- W2080835098 isRetracted "false" @default.
- W2080835098 magId "2080835098" @default.
- W2080835098 workType "article" @default.