FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2003905227> ?p ?o ?g. }

• W2003905227 endingPage "7844" @default.
• W2003905227 startingPage "7833" @default.
• W2003905227 abstract "The effective valence shell Hamiltonian (Hν) method is used to examine the electronic structure of cyclobutadiene. These computations are designed to help guide future experimental studies on this elusive compound, as well as aid in understanding the general features of effective Hamiltonian calculations. Calculations are performed with two qualitatively different valence spaces. The first valence space mimics the valence spaces used in semiempirical methods in that only four π valence-like molecular orbitals are used. The second valence space includes four additional diffuse π molecular orbitals. A [4s5p1d/2s1p] Cartesian Gaussian basis set is used (116 total functions). Our results agree with available spectroscopic vertical ionization potentials to within 0.1 and 0.3 eV for the b2g and b1u orbital ionizations. The calculated vertical excitation energies and ground state automerization barrier height agree well with previous ab initio calculations. For the first time, however, the lowest lying optical transition from the X 1Ag ground state is predicted to occur at 5.99 eV to a Rydberg 1B3u state." @default.
• W2003905227 created "2016-06-24" @default.
• W2003905227 creator A5000385819 @default.
• W2003905227 creator A5008485839 @default.
• W2003905227 creator A5052757593 @default.
• W2003905227 date "1993-11-15" @default.
• W2003905227 modified "2023-09-27" @default.
• W2003905227 title "<i>Ab</i><i>initio</i>study of cyclobutadiene using the effective valence shell Hamiltonian method" @default.
• W2003905227 cites W1964496261 @default.
• W2003905227 cites W1966545841 @default.
• W2003905227 cites W1967104808 @default.
• W2003905227 cites W1977277367 @default.
• W2003905227 cites W1986161184 @default.
• W2003905227 cites W2010449445 @default.
• W2003905227 cites W2010784203 @default.
• W2003905227 cites W2027463312 @default.
• W2003905227 cites W2055736138 @default.
• W2003905227 cites W2060133428 @default.
• W2003905227 cites W2074051997 @default.
• W2003905227 cites W2083284810 @default.
• W2003905227 cites W2089150860 @default.
• W2003905227 cites W2094903930 @default.
• W2003905227 cites W2136284957 @default.
• W2003905227 cites W2147244882 @default.
• W2003905227 cites W2321781324 @default.
• W2003905227 cites W2936035806 @default.
• W2003905227 cites W3004547436 @default.
• W2003905227 cites W3005155061 @default.
• W2003905227 cites W3005506494 @default.
• W2003905227 cites W4253523506 @default.
• W2003905227 doi "https://doi.org/10.1063/1.465662" @default.
• W2003905227 hasPublicationYear "1993" @default.
• W2003905227 type Work @default.
• W2003905227 sameAs 2003905227 @default.
• W2003905227 citedByCount "38" @default.
• W2003905227 countsByYear W20039052272012 @default.
• W2003905227 countsByYear W20039052272015 @default.
• W2003905227 crossrefType "journal-article" @default.
• W2003905227 hasAuthorship W2003905227A5000385819 @default.
• W2003905227 hasAuthorship W2003905227A5008485839 @default.
• W2003905227 hasAuthorship W2003905227A5052757593 @default.
• W2003905227 hasConcept C121332964 @default.
• W2003905227 hasConcept C126255220 @default.
• W2003905227 hasConcept C130787639 @default.
• W2003905227 hasConcept C132378524 @default.
• W2003905227 hasConcept C139358910 @default.
• W2003905227 hasConcept C145148216 @default.
• W2003905227 hasConcept C147120987 @default.
• W2003905227 hasConcept C147597530 @default.
• W2003905227 hasConcept C152365726 @default.
• W2003905227 hasConcept C168900304 @default.
• W2003905227 hasConcept C178790620 @default.
• W2003905227 hasConcept C183971685 @default.
• W2003905227 hasConcept C184779094 @default.
• W2003905227 hasConcept C185592680 @default.
• W2003905227 hasConcept C189394030 @default.
• W2003905227 hasConcept C198291218 @default.
• W2003905227 hasConcept C2781209116 @default.
• W2003905227 hasConcept C2781442258 @default.
• W2003905227 hasConcept C32909587 @default.
• W2003905227 hasConcept C33923547 @default.
• W2003905227 hasConcept C41999313 @default.
• W2003905227 hasConcept C62520636 @default.
• W2003905227 hasConcept C65956243 @default.
• W2003905227 hasConcept C69523127 @default.
• W2003905227 hasConcept C70747811 @default.
• W2003905227 hasConceptScore W2003905227C121332964 @default.
• W2003905227 hasConceptScore W2003905227C126255220 @default.
• W2003905227 hasConceptScore W2003905227C130787639 @default.
• W2003905227 hasConceptScore W2003905227C132378524 @default.
• W2003905227 hasConceptScore W2003905227C139358910 @default.
• W2003905227 hasConceptScore W2003905227C145148216 @default.
• W2003905227 hasConceptScore W2003905227C147120987 @default.
• W2003905227 hasConceptScore W2003905227C147597530 @default.
• W2003905227 hasConceptScore W2003905227C152365726 @default.
• W2003905227 hasConceptScore W2003905227C168900304 @default.
• W2003905227 hasConceptScore W2003905227C178790620 @default.
• W2003905227 hasConceptScore W2003905227C183971685 @default.
• W2003905227 hasConceptScore W2003905227C184779094 @default.
• W2003905227 hasConceptScore W2003905227C185592680 @default.
• W2003905227 hasConceptScore W2003905227C189394030 @default.
• W2003905227 hasConceptScore W2003905227C198291218 @default.
• W2003905227 hasConceptScore W2003905227C2781209116 @default.
• W2003905227 hasConceptScore W2003905227C2781442258 @default.
• W2003905227 hasConceptScore W2003905227C32909587 @default.
• W2003905227 hasConceptScore W2003905227C33923547 @default.
• W2003905227 hasConceptScore W2003905227C41999313 @default.
• W2003905227 hasConceptScore W2003905227C62520636 @default.
• W2003905227 hasConceptScore W2003905227C65956243 @default.
• W2003905227 hasConceptScore W2003905227C69523127 @default.
• W2003905227 hasConceptScore W2003905227C70747811 @default.
• W2003905227 hasIssue "10" @default.
• W2003905227 hasLocation W20039052271 @default.
• W2003905227 hasOpenAccess W2003905227 @default.
• W2003905227 hasPrimaryLocation W20039052271 @default.
• W2003905227 hasRelatedWork W148742116 @default.
• W2003905227 hasRelatedWork W1995059377 @default.
• W2003905227 hasRelatedWork W2012860792 @default.

• next