Matches in SemOpenAlex for { <https://semopenalex.org/work/W1974031884> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W1974031884 abstract "The paper presents ab initio calculations performed on the electronic states of UF6, UF6(+), and UF6(-) using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s 3p 2d 2f/2s2p) Gaussian basis. It is noted that various ECP's were explored, but all yield an overall charge density of U(+2.4)/F(-0.4)/6. In addition, the bonding in the ground state of UF6 is discussed. SCF and CI calculations on UF6(+) are compared with the experimental photoelectron spectrum and with previous scattered wave calculations. Further, the role of spin-orbit coupling in the states of UF6(+) and UF6(-) is covered. Finally, it is concluded that the calculated electron affinity of UF6 (7.1 eV) is considerably larger than in current experimental estimates, but the relative energies of the states of UF6(-) are in agreement (0.1-0.2 eV) with those of the experiment." @default.
- W1974031884 created "2016-06-24" @default.
- W1974031884 creator A5000103953 @default.
- W1974031884 creator A5010674287 @default.
- W1974031884 creator A5012003071 @default.
- W1974031884 creator A5079283515 @default.
- W1974031884 creator A5082607263 @default.
- W1974031884 date "1979-08-15" @default.
- W1974031884 modified "2023-09-24" @default.
- W1974031884 title "Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials" @default.
- W1974031884 hasPublicationYear "1979" @default.
- W1974031884 type Work @default.
- W1974031884 sameAs 1974031884 @default.
- W1974031884 citedByCount "0" @default.
- W1974031884 crossrefType "journal-article" @default.
- W1974031884 hasAuthorship W1974031884A5000103953 @default.
- W1974031884 hasAuthorship W1974031884A5010674287 @default.
- W1974031884 hasAuthorship W1974031884A5012003071 @default.
- W1974031884 hasAuthorship W1974031884A5079283515 @default.
- W1974031884 hasAuthorship W1974031884A5082607263 @default.
- W1974031884 hasConcept C113603373 @default.
- W1974031884 hasConcept C121332964 @default.
- W1974031884 hasConcept C147120987 @default.
- W1974031884 hasConcept C147597530 @default.
- W1974031884 hasConcept C163716315 @default.
- W1974031884 hasConcept C168900304 @default.
- W1974031884 hasConcept C178790620 @default.
- W1974031884 hasConcept C183971685 @default.
- W1974031884 hasConcept C184779094 @default.
- W1974031884 hasConcept C185544564 @default.
- W1974031884 hasConcept C185592680 @default.
- W1974031884 hasConcept C2779781515 @default.
- W1974031884 hasConcept C2781442258 @default.
- W1974031884 hasConcept C32909587 @default.
- W1974031884 hasConcept C36678784 @default.
- W1974031884 hasConcept C38649801 @default.
- W1974031884 hasConcept C41999313 @default.
- W1974031884 hasConcept C555451288 @default.
- W1974031884 hasConcept C62520636 @default.
- W1974031884 hasConcept C69523127 @default.
- W1974031884 hasConcept C81263218 @default.
- W1974031884 hasConcept C86025842 @default.
- W1974031884 hasConceptScore W1974031884C113603373 @default.
- W1974031884 hasConceptScore W1974031884C121332964 @default.
- W1974031884 hasConceptScore W1974031884C147120987 @default.
- W1974031884 hasConceptScore W1974031884C147597530 @default.
- W1974031884 hasConceptScore W1974031884C163716315 @default.
- W1974031884 hasConceptScore W1974031884C168900304 @default.
- W1974031884 hasConceptScore W1974031884C178790620 @default.
- W1974031884 hasConceptScore W1974031884C183971685 @default.
- W1974031884 hasConceptScore W1974031884C184779094 @default.
- W1974031884 hasConceptScore W1974031884C185544564 @default.
- W1974031884 hasConceptScore W1974031884C185592680 @default.
- W1974031884 hasConceptScore W1974031884C2779781515 @default.
- W1974031884 hasConceptScore W1974031884C2781442258 @default.
- W1974031884 hasConceptScore W1974031884C32909587 @default.
- W1974031884 hasConceptScore W1974031884C36678784 @default.
- W1974031884 hasConceptScore W1974031884C38649801 @default.
- W1974031884 hasConceptScore W1974031884C41999313 @default.
- W1974031884 hasConceptScore W1974031884C555451288 @default.
- W1974031884 hasConceptScore W1974031884C62520636 @default.
- W1974031884 hasConceptScore W1974031884C69523127 @default.
- W1974031884 hasConceptScore W1974031884C81263218 @default.
- W1974031884 hasConceptScore W1974031884C86025842 @default.
- W1974031884 hasLocation W19740318841 @default.
- W1974031884 hasOpenAccess W1974031884 @default.
- W1974031884 hasPrimaryLocation W19740318841 @default.
- W1974031884 hasRelatedWork W1877755935 @default.
- W1974031884 hasRelatedWork W1976177008 @default.
- W1974031884 hasRelatedWork W1985185669 @default.
- W1974031884 hasRelatedWork W1988296564 @default.
- W1974031884 hasRelatedWork W1990147182 @default.
- W1974031884 hasRelatedWork W1998365226 @default.
- W1974031884 hasRelatedWork W2010292345 @default.
- W1974031884 hasRelatedWork W2030382538 @default.
- W1974031884 hasRelatedWork W2037344998 @default.
- W1974031884 hasRelatedWork W2043222737 @default.
- W1974031884 hasRelatedWork W2047392320 @default.
- W1974031884 hasRelatedWork W2063788828 @default.
- W1974031884 hasRelatedWork W2064947093 @default.
- W1974031884 hasRelatedWork W2087403400 @default.
- W1974031884 hasRelatedWork W2089848026 @default.
- W1974031884 hasRelatedWork W2116263556 @default.
- W1974031884 hasRelatedWork W2118018703 @default.
- W1974031884 hasRelatedWork W2155116459 @default.
- W1974031884 hasRelatedWork W2165308505 @default.
- W1974031884 hasRelatedWork W2209534646 @default.
- W1974031884 hasVolume "71" @default.
- W1974031884 isParatext "false" @default.
- W1974031884 isRetracted "false" @default.
- W1974031884 magId "1974031884" @default.
- W1974031884 workType "article" @default.