Matches in SemOpenAlex for { <https://semopenalex.org/work/W2297476532> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2297476532 endingPage "221" @default.
- W2297476532 startingPage "218" @default.
- W2297476532 abstract "The block - localized wavefunction(BLW)method, which can turn off the electron delocalization in molecules, is introduced. To construct the wave function for a strictly localized structure (or a diabatic state), all electrons and primitive orbitals are partitioned into several subspaces, and each molecular orbital is expanded in only one subspace. While the molecular orbitals belonging to the same subspace are imposed to be orthogonal, those belonging to different subspaces are free to overlap. Similar to Hartree - Fock wave function, BLW is also expressed with a Slater determinant. The energy difference between HF wave function and BLW is the stabilization energy due to the intramolecular electron delocalization or the intermolecular charge - transfer effect. In this paper, the applicability of the BLW method is demonstrated by analyzing the rotational barrier in butadiene." @default.
- W2297476532 created "2016-06-24" @default.
- W2297476532 creator A5005841986 @default.
- W2297476532 creator A5022230528 @default.
- W2297476532 creator A5023742144 @default.
- W2297476532 creator A5035912210 @default.
- W2297476532 creator A5036674807 @default.
- W2297476532 creator A5039818905 @default.
- W2297476532 creator A5043345741 @default.
- W2297476532 date "2000-01-01" @default.
- W2297476532 modified "2023-09-24" @default.
- W2297476532 title "The block-localized wavefunction method and its application" @default.
- W2297476532 hasPublicationYear "2000" @default.
- W2297476532 type Work @default.
- W2297476532 sameAs 2297476532 @default.
- W2297476532 citedByCount "0" @default.
- W2297476532 crossrefType "journal-article" @default.
- W2297476532 hasAuthorship W2297476532A5005841986 @default.
- W2297476532 hasAuthorship W2297476532A5022230528 @default.
- W2297476532 hasAuthorship W2297476532A5023742144 @default.
- W2297476532 hasAuthorship W2297476532A5035912210 @default.
- W2297476532 hasAuthorship W2297476532A5036674807 @default.
- W2297476532 hasAuthorship W2297476532A5039818905 @default.
- W2297476532 hasAuthorship W2297476532A5043345741 @default.
- W2297476532 hasConcept C109663097 @default.
- W2297476532 hasConcept C113603373 @default.
- W2297476532 hasConcept C115852967 @default.
- W2297476532 hasConcept C121332964 @default.
- W2297476532 hasConcept C12362212 @default.
- W2297476532 hasConcept C139358910 @default.
- W2297476532 hasConcept C147120987 @default.
- W2297476532 hasConcept C147597530 @default.
- W2297476532 hasConcept C178790620 @default.
- W2297476532 hasConcept C184779094 @default.
- W2297476532 hasConcept C185592680 @default.
- W2297476532 hasConcept C189394030 @default.
- W2297476532 hasConcept C2524010 @default.
- W2297476532 hasConcept C32909587 @default.
- W2297476532 hasConcept C33923547 @default.
- W2297476532 hasConcept C41999313 @default.
- W2297476532 hasConcept C53848692 @default.
- W2297476532 hasConcept C62520636 @default.
- W2297476532 hasConcept C70050531 @default.
- W2297476532 hasConceptScore W2297476532C109663097 @default.
- W2297476532 hasConceptScore W2297476532C113603373 @default.
- W2297476532 hasConceptScore W2297476532C115852967 @default.
- W2297476532 hasConceptScore W2297476532C121332964 @default.
- W2297476532 hasConceptScore W2297476532C12362212 @default.
- W2297476532 hasConceptScore W2297476532C139358910 @default.
- W2297476532 hasConceptScore W2297476532C147120987 @default.
- W2297476532 hasConceptScore W2297476532C147597530 @default.
- W2297476532 hasConceptScore W2297476532C178790620 @default.
- W2297476532 hasConceptScore W2297476532C184779094 @default.
- W2297476532 hasConceptScore W2297476532C185592680 @default.
- W2297476532 hasConceptScore W2297476532C189394030 @default.
- W2297476532 hasConceptScore W2297476532C2524010 @default.
- W2297476532 hasConceptScore W2297476532C32909587 @default.
- W2297476532 hasConceptScore W2297476532C33923547 @default.
- W2297476532 hasConceptScore W2297476532C41999313 @default.
- W2297476532 hasConceptScore W2297476532C53848692 @default.
- W2297476532 hasConceptScore W2297476532C62520636 @default.
- W2297476532 hasConceptScore W2297476532C70050531 @default.
- W2297476532 hasIssue "2" @default.
- W2297476532 hasLocation W22974765321 @default.
- W2297476532 hasOpenAccess W2297476532 @default.
- W2297476532 hasPrimaryLocation W22974765321 @default.
- W2297476532 hasRelatedWork W1600043873 @default.
- W2297476532 hasRelatedWork W1967147309 @default.
- W2297476532 hasRelatedWork W1978473606 @default.
- W2297476532 hasRelatedWork W1981160203 @default.
- W2297476532 hasRelatedWork W1985985942 @default.
- W2297476532 hasRelatedWork W2003683712 @default.
- W2297476532 hasRelatedWork W2042260383 @default.
- W2297476532 hasRelatedWork W2051833467 @default.
- W2297476532 hasRelatedWork W2099546754 @default.
- W2297476532 hasRelatedWork W2122112911 @default.
- W2297476532 hasRelatedWork W2747623417 @default.
- W2297476532 hasRelatedWork W2797940117 @default.
- W2297476532 hasRelatedWork W2891464718 @default.
- W2297476532 hasRelatedWork W2942884549 @default.
- W2297476532 hasRelatedWork W2953115944 @default.
- W2297476532 hasRelatedWork W2994677284 @default.
- W2297476532 hasRelatedWork W3035723523 @default.
- W2297476532 hasRelatedWork W3098708499 @default.
- W2297476532 hasRelatedWork W3106443212 @default.
- W2297476532 hasRelatedWork W998431987 @default.
- W2297476532 hasVolume "58" @default.
- W2297476532 isParatext "false" @default.
- W2297476532 isRetracted "false" @default.
- W2297476532 magId "2297476532" @default.
- W2297476532 workType "article" @default.