Matches in SemOpenAlex for { <https://semopenalex.org/work/W325110120> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W325110120 abstract "Abstract : The pi-electron system of uracil was treated with the aid of the simple Huckel approximation, of the Huckel-CI method, of the semiempirical SCFLCAO-MO method and with the SCF-LCAO-MO-CI method. The excitation energies and oscillator strength values of the first four excited states were calculated. The calculations were performed with two different approximations for the form of the inter-pi-electronic repulsion integrals (gamma). The first excitation energy obtained with the aid of the Huckel-CI method gives good agreement with the experimental value in the case of one series of gamma integrals. The SCF calculation in general has given worse results than the Huckel method taking into account the interaction of the pi electrons and a limited CI (4 configurations) for the excited states. Since the interconfigurational matrix elements are very small, the CI has not a large influence on the results. The conclusion was drawn that neither of the mentioned semiempirical methods is suitable in its present form for the calculation of the spectra of heterocyclic molecules containing more than one heteroatom. The possibilities for the improvement of the methods are briefly mentioned." @default.
- W325110120 created "2016-06-24" @default.
- W325110120 creator A5038633132 @default.
- W325110120 creator A5067097017 @default.
- W325110120 date "1962-06-01" @default.
- W325110120 modified "2023-09-27" @default.
- W325110120 title "INVESTIGATION OF THE PI ELECTRON SYSTEM OF URACIL WITH DIFFERENT SEMIEMPIRICAL METHODS" @default.
- W325110120 hasPublicationYear "1962" @default.
- W325110120 type Work @default.
- W325110120 sameAs 325110120 @default.
- W325110120 citedByCount "0" @default.
- W325110120 crossrefType "journal-article" @default.
- W325110120 hasAuthorship W325110120A5038633132 @default.
- W325110120 hasAuthorship W325110120A5067097017 @default.
- W325110120 hasConcept C106487976 @default.
- W325110120 hasConcept C121332964 @default.
- W325110120 hasConcept C139358910 @default.
- W325110120 hasConcept C143724316 @default.
- W325110120 hasConcept C147120987 @default.
- W325110120 hasConcept C147597530 @default.
- W325110120 hasConcept C151730666 @default.
- W325110120 hasConcept C178790620 @default.
- W325110120 hasConcept C181500209 @default.
- W325110120 hasConcept C184779094 @default.
- W325110120 hasConcept C185592680 @default.
- W325110120 hasConcept C189394030 @default.
- W325110120 hasConcept C2777529809 @default.
- W325110120 hasConcept C32909587 @default.
- W325110120 hasConcept C43617362 @default.
- W325110120 hasConcept C53848692 @default.
- W325110120 hasConcept C62520636 @default.
- W325110120 hasConcept C66907805 @default.
- W325110120 hasConcept C83581075 @default.
- W325110120 hasConcept C86803240 @default.
- W325110120 hasConceptScore W325110120C106487976 @default.
- W325110120 hasConceptScore W325110120C121332964 @default.
- W325110120 hasConceptScore W325110120C139358910 @default.
- W325110120 hasConceptScore W325110120C143724316 @default.
- W325110120 hasConceptScore W325110120C147120987 @default.
- W325110120 hasConceptScore W325110120C147597530 @default.
- W325110120 hasConceptScore W325110120C151730666 @default.
- W325110120 hasConceptScore W325110120C178790620 @default.
- W325110120 hasConceptScore W325110120C181500209 @default.
- W325110120 hasConceptScore W325110120C184779094 @default.
- W325110120 hasConceptScore W325110120C185592680 @default.
- W325110120 hasConceptScore W325110120C189394030 @default.
- W325110120 hasConceptScore W325110120C2777529809 @default.
- W325110120 hasConceptScore W325110120C32909587 @default.
- W325110120 hasConceptScore W325110120C43617362 @default.
- W325110120 hasConceptScore W325110120C53848692 @default.
- W325110120 hasConceptScore W325110120C62520636 @default.
- W325110120 hasConceptScore W325110120C66907805 @default.
- W325110120 hasConceptScore W325110120C83581075 @default.
- W325110120 hasConceptScore W325110120C86803240 @default.
- W325110120 hasLocation W3251101201 @default.
- W325110120 hasOpenAccess W325110120 @default.
- W325110120 hasPrimaryLocation W3251101201 @default.
- W325110120 hasRelatedWork W1974633533 @default.
- W325110120 hasRelatedWork W1982105180 @default.
- W325110120 hasRelatedWork W1997354801 @default.
- W325110120 hasRelatedWork W2019576508 @default.
- W325110120 hasRelatedWork W2027299938 @default.
- W325110120 hasRelatedWork W2035651169 @default.
- W325110120 hasRelatedWork W2038065031 @default.
- W325110120 hasRelatedWork W2038186854 @default.
- W325110120 hasRelatedWork W2040127672 @default.
- W325110120 hasRelatedWork W2044859633 @default.
- W325110120 hasRelatedWork W2046373766 @default.
- W325110120 hasRelatedWork W2057768708 @default.
- W325110120 hasRelatedWork W2063485845 @default.
- W325110120 hasRelatedWork W2087815634 @default.
- W325110120 hasRelatedWork W2110744732 @default.
- W325110120 hasRelatedWork W2117535191 @default.
- W325110120 hasRelatedWork W2122843986 @default.
- W325110120 hasRelatedWork W2951790603 @default.
- W325110120 hasRelatedWork W2952587028 @default.
- W325110120 hasRelatedWork W2998318386 @default.
- W325110120 isParatext "false" @default.
- W325110120 isRetracted "false" @default.
- W325110120 magId "325110120" @default.
- W325110120 workType "article" @default.