Matches in SemOpenAlex for { <https://semopenalex.org/work/W1985437270> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W1985437270 endingPage "148" @default.
- W1985437270 startingPage "144" @default.
- W1985437270 abstract "Ab initio calculations on the ground electronic states of Cr2 and Mo2 show that f-type polarization functions in the orbital bases contribute 0.93 and 1.4 eV to the SCF energies of these molecules at their respective Re. These contributions vary rapidly with the internuclear separation and have a strong effect on the calculated Re, 0.06 A in Cr2 and 0.08 A in MO2. Previous studies have indicated that this effect can be expected to carry over to and may even be magnified considerably in correlated wavefunctions. The effects of f functions must be present, to a significant degree, in all systems involving d bonding. Results of previous theoretical calculations on Cr2 and Mo2 are analyzed in light of the present finding and the results of recent spectroscopic experiments." @default.
- W1985437270 created "2016-06-24" @default.
- W1985437270 creator A5042833834 @default.
- W1985437270 creator A5070867966 @default.
- W1985437270 date "1983-10-01" @default.
- W1985437270 modified "2023-10-17" @default.
- W1985437270 title "f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2" @default.
- W1985437270 cites W1624531027 @default.
- W1985437270 cites W1992613466 @default.
- W1985437270 cites W1992936146 @default.
- W1985437270 cites W1994563388 @default.
- W1985437270 cites W2008569681 @default.
- W1985437270 cites W2010365447 @default.
- W1985437270 cites W2042784706 @default.
- W1985437270 cites W2071417341 @default.
- W1985437270 cites W2151135905 @default.
- W1985437270 cites W2346657340 @default.
- W1985437270 cites W2951264690 @default.
- W1985437270 cites W2951822492 @default.
- W1985437270 cites W3137513471 @default.
- W1985437270 doi "https://doi.org/10.1016/0009-2614(83)87359-x" @default.
- W1985437270 hasPublicationYear "1983" @default.
- W1985437270 type Work @default.
- W1985437270 sameAs 1985437270 @default.
- W1985437270 citedByCount "58" @default.
- W1985437270 countsByYear W19854372702012 @default.
- W1985437270 countsByYear W19854372702015 @default.
- W1985437270 crossrefType "journal-article" @default.
- W1985437270 hasAuthorship W1985437270A5042833834 @default.
- W1985437270 hasAuthorship W1985437270A5070867966 @default.
- W1985437270 hasConcept C113603373 @default.
- W1985437270 hasConcept C121332964 @default.
- W1985437270 hasConcept C139358910 @default.
- W1985437270 hasConcept C147120987 @default.
- W1985437270 hasConcept C147597530 @default.
- W1985437270 hasConcept C147789679 @default.
- W1985437270 hasConcept C178790620 @default.
- W1985437270 hasConcept C184779094 @default.
- W1985437270 hasConcept C185592680 @default.
- W1985437270 hasConcept C205049153 @default.
- W1985437270 hasConcept C2777529809 @default.
- W1985437270 hasConcept C2781442258 @default.
- W1985437270 hasConcept C32909587 @default.
- W1985437270 hasConcept C41999313 @default.
- W1985437270 hasConcept C62520636 @default.
- W1985437270 hasConcept C86025842 @default.
- W1985437270 hasConceptScore W1985437270C113603373 @default.
- W1985437270 hasConceptScore W1985437270C121332964 @default.
- W1985437270 hasConceptScore W1985437270C139358910 @default.
- W1985437270 hasConceptScore W1985437270C147120987 @default.
- W1985437270 hasConceptScore W1985437270C147597530 @default.
- W1985437270 hasConceptScore W1985437270C147789679 @default.
- W1985437270 hasConceptScore W1985437270C178790620 @default.
- W1985437270 hasConceptScore W1985437270C184779094 @default.
- W1985437270 hasConceptScore W1985437270C185592680 @default.
- W1985437270 hasConceptScore W1985437270C205049153 @default.
- W1985437270 hasConceptScore W1985437270C2777529809 @default.
- W1985437270 hasConceptScore W1985437270C2781442258 @default.
- W1985437270 hasConceptScore W1985437270C32909587 @default.
- W1985437270 hasConceptScore W1985437270C41999313 @default.
- W1985437270 hasConceptScore W1985437270C62520636 @default.
- W1985437270 hasConceptScore W1985437270C86025842 @default.
- W1985437270 hasIssue "2" @default.
- W1985437270 hasLocation W19854372701 @default.
- W1985437270 hasOpenAccess W1985437270 @default.
- W1985437270 hasPrimaryLocation W19854372701 @default.
- W1985437270 hasRelatedWork W1607578637 @default.
- W1985437270 hasRelatedWork W177192290 @default.
- W1985437270 hasRelatedWork W1991155213 @default.
- W1985437270 hasRelatedWork W1996836154 @default.
- W1985437270 hasRelatedWork W2026489255 @default.
- W1985437270 hasRelatedWork W2065472343 @default.
- W1985437270 hasRelatedWork W2068269442 @default.
- W1985437270 hasRelatedWork W2415554782 @default.
- W1985437270 hasRelatedWork W4231026451 @default.
- W1985437270 hasRelatedWork W1995655652 @default.
- W1985437270 hasVolume "101" @default.
- W1985437270 isParatext "false" @default.
- W1985437270 isRetracted "false" @default.
- W1985437270 magId "1985437270" @default.
- W1985437270 workType "article" @default.