Matches in SemOpenAlex for { <https://semopenalex.org/work/W2044668852> ?p ?o ?g. }
- W2044668852 endingPage "48" @default.
- W2044668852 startingPage "42" @default.
- W2044668852 abstract "The relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene is evaluated by means of ab initio calculations followed by difference-dedicated configuration interaction (DDCI). This approach is based on effective Hamiltonian theory at a low order of perturbation to select rationally the determinants which contribute to the energy difference. The CI space built on this criterion is then treated variationally. The method allows a considerable reduction of the CI space compared with a complete CAS*SDCI calculation (where CAS stands for complete active space). Depending on the concerned energy difference, different model spaces may be chosen, as illustrated in the 3A2 → 1A2 and the 3A2 → 1A1 transitions in phenylnitrene. Since the CI space may reach considerable dimensions, a direct CI algorithm for selected CI spaces, the SCIEL algorithm, has been used to perform the calculations. The results are in excellent agreement with previous calculations and with available experimental data. © 1996 by John Wiley & Sons, Inc." @default.
- W2044668852 created "2016-06-24" @default.
- W2044668852 creator A5006082114 @default.
- W2044668852 creator A5011694384 @default.
- W2044668852 creator A5017697249 @default.
- W2044668852 creator A5046947993 @default.
- W2044668852 date "1996-01-15" @default.
- W2044668852 modified "2023-10-16" @default.
- W2044668852 title "Relative stability of the3A2,1A2, and1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation" @default.
- W2044668852 cites W1966159471 @default.
- W2044668852 cites W1968633753 @default.
- W2044668852 cites W1984975657 @default.
- W2044668852 cites W1994695473 @default.
- W2044668852 cites W1998550138 @default.
- W2044668852 cites W2003052071 @default.
- W2044668852 cites W2003577463 @default.
- W2044668852 cites W2004366406 @default.
- W2044668852 cites W2009596258 @default.
- W2044668852 cites W2014894160 @default.
- W2044668852 cites W2023704257 @default.
- W2044668852 cites W2027261091 @default.
- W2044668852 cites W2028302592 @default.
- W2044668852 cites W2029685949 @default.
- W2044668852 cites W2032888805 @default.
- W2044668852 cites W2032965291 @default.
- W2044668852 cites W2042300609 @default.
- W2044668852 cites W2045220556 @default.
- W2044668852 cites W2048020586 @default.
- W2044668852 cites W2049282394 @default.
- W2044668852 cites W2049670098 @default.
- W2044668852 cites W2050453167 @default.
- W2044668852 cites W2053922254 @default.
- W2044668852 cites W2062578424 @default.
- W2044668852 cites W2065735914 @default.
- W2044668852 cites W2066351663 @default.
- W2044668852 cites W2089415557 @default.
- W2044668852 cites W2107027418 @default.
- W2044668852 cites W2314255146 @default.
- W2044668852 cites W2951011472 @default.
- W2044668852 cites W2951921973 @default.
- W2044668852 cites W2952647045 @default.
- W2044668852 cites W4242577369 @default.
- W2044668852 doi "https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<42::aid-jcc4>3.0.co;2-0" @default.
- W2044668852 hasPublicationYear "1996" @default.
- W2044668852 type Work @default.
- W2044668852 sameAs 2044668852 @default.
- W2044668852 citedByCount "51" @default.
- W2044668852 countsByYear W20446688522012 @default.
- W2044668852 countsByYear W20446688522013 @default.
- W2044668852 countsByYear W20446688522014 @default.
- W2044668852 countsByYear W20446688522019 @default.
- W2044668852 countsByYear W20446688522020 @default.
- W2044668852 crossrefType "journal-article" @default.
- W2044668852 hasAuthorship W2044668852A5006082114 @default.
- W2044668852 hasAuthorship W2044668852A5011694384 @default.
- W2044668852 hasAuthorship W2044668852A5017697249 @default.
- W2044668852 hasAuthorship W2044668852A5046947993 @default.
- W2044668852 hasConcept C111919701 @default.
- W2044668852 hasConcept C112972136 @default.
- W2044668852 hasConcept C119857082 @default.
- W2044668852 hasConcept C121332964 @default.
- W2044668852 hasConcept C126255220 @default.
- W2044668852 hasConcept C130787639 @default.
- W2044668852 hasConcept C147597530 @default.
- W2044668852 hasConcept C152365726 @default.
- W2044668852 hasConcept C174256460 @default.
- W2044668852 hasConcept C177918212 @default.
- W2044668852 hasConcept C181500209 @default.
- W2044668852 hasConcept C184779094 @default.
- W2044668852 hasConcept C185592680 @default.
- W2044668852 hasConcept C2777529809 @default.
- W2044668852 hasConcept C2778572836 @default.
- W2044668852 hasConcept C2781442258 @default.
- W2044668852 hasConcept C33923547 @default.
- W2044668852 hasConcept C41008148 @default.
- W2044668852 hasConcept C41455181 @default.
- W2044668852 hasConcept C62520636 @default.
- W2044668852 hasConcept C65956243 @default.
- W2044668852 hasConcept C90738871 @default.
- W2044668852 hasConceptScore W2044668852C111919701 @default.
- W2044668852 hasConceptScore W2044668852C112972136 @default.
- W2044668852 hasConceptScore W2044668852C119857082 @default.
- W2044668852 hasConceptScore W2044668852C121332964 @default.
- W2044668852 hasConceptScore W2044668852C126255220 @default.
- W2044668852 hasConceptScore W2044668852C130787639 @default.
- W2044668852 hasConceptScore W2044668852C147597530 @default.
- W2044668852 hasConceptScore W2044668852C152365726 @default.
- W2044668852 hasConceptScore W2044668852C174256460 @default.
- W2044668852 hasConceptScore W2044668852C177918212 @default.
- W2044668852 hasConceptScore W2044668852C181500209 @default.
- W2044668852 hasConceptScore W2044668852C184779094 @default.
- W2044668852 hasConceptScore W2044668852C185592680 @default.
- W2044668852 hasConceptScore W2044668852C2777529809 @default.
- W2044668852 hasConceptScore W2044668852C2778572836 @default.
- W2044668852 hasConceptScore W2044668852C2781442258 @default.
- W2044668852 hasConceptScore W2044668852C33923547 @default.
- W2044668852 hasConceptScore W2044668852C41008148 @default.
- W2044668852 hasConceptScore W2044668852C41455181 @default.