Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078658564> ?p ?o ?g. }
Showing items 1 to 70 of
70
with 100 items per page.
- W2078658564 abstract "Modern ab initio quantum chemical methods have been employed to compute excitation energies and transition moments of the nucleic acid base monomers cytosine, uradil, thymine, adenine, and guanine for the lower ir electron excited states. Full configuration interaction is allowed among the (pi)-electrons and the orbitals are optimized individually for each excited state. The multi-configurational self-consistent field method used allows full relaxation of both the (sigma)- and the (pi)-orbitals and includes correlation between the it-electrons. Basis sets of double-zeta quality have been used in these preliminary investigations. The calculated values for oscillator strengths and transition moment directions are in good agreement with experiment, where such comparisons can be made. The calculated excitation energies are, however, often too large due to the lack of (sigma)-(pi) correlation terms in the wave function." @default.
- W2078658564 created "2016-06-24" @default.
- W2078658564 creator A5037658095 @default.
- W2078658564 creator A5043232938 @default.
- W2078658564 creator A5085859620 @default.
- W2078658564 date "1990-05-01" @default.
- W2078658564 modified "2023-10-14" @default.
- W2078658564 title "Ab initio quantum chemical calculations of excitation energies and transition moments for the nucleic acid base monomers" @default.
- W2078658564 doi "https://doi.org/10.1117/12.17698" @default.
- W2078658564 hasPublicationYear "1990" @default.
- W2078658564 type Work @default.
- W2078658564 sameAs 2078658564 @default.
- W2078658564 citedByCount "3" @default.
- W2078658564 crossrefType "proceedings-article" @default.
- W2078658564 hasAuthorship W2078658564A5037658095 @default.
- W2078658564 hasAuthorship W2078658564A5043232938 @default.
- W2078658564 hasAuthorship W2078658564A5085859620 @default.
- W2078658564 hasConcept C113603373 @default.
- W2078658564 hasConcept C121332964 @default.
- W2078658564 hasConcept C147120987 @default.
- W2078658564 hasConcept C178790620 @default.
- W2078658564 hasConcept C181500209 @default.
- W2078658564 hasConcept C183971685 @default.
- W2078658564 hasConcept C184779094 @default.
- W2078658564 hasConcept C185592680 @default.
- W2078658564 hasConcept C189394030 @default.
- W2078658564 hasConcept C2777529809 @default.
- W2078658564 hasConcept C2779758233 @default.
- W2078658564 hasConcept C2781442258 @default.
- W2078658564 hasConcept C32909587 @default.
- W2078658564 hasConcept C35052450 @default.
- W2078658564 hasConcept C41999313 @default.
- W2078658564 hasConcept C62520636 @default.
- W2078658564 hasConcept C71240020 @default.
- W2078658564 hasConcept C83581075 @default.
- W2078658564 hasConceptScore W2078658564C113603373 @default.
- W2078658564 hasConceptScore W2078658564C121332964 @default.
- W2078658564 hasConceptScore W2078658564C147120987 @default.
- W2078658564 hasConceptScore W2078658564C178790620 @default.
- W2078658564 hasConceptScore W2078658564C181500209 @default.
- W2078658564 hasConceptScore W2078658564C183971685 @default.
- W2078658564 hasConceptScore W2078658564C184779094 @default.
- W2078658564 hasConceptScore W2078658564C185592680 @default.
- W2078658564 hasConceptScore W2078658564C189394030 @default.
- W2078658564 hasConceptScore W2078658564C2777529809 @default.
- W2078658564 hasConceptScore W2078658564C2779758233 @default.
- W2078658564 hasConceptScore W2078658564C2781442258 @default.
- W2078658564 hasConceptScore W2078658564C32909587 @default.
- W2078658564 hasConceptScore W2078658564C35052450 @default.
- W2078658564 hasConceptScore W2078658564C41999313 @default.
- W2078658564 hasConceptScore W2078658564C62520636 @default.
- W2078658564 hasConceptScore W2078658564C71240020 @default.
- W2078658564 hasConceptScore W2078658564C83581075 @default.
- W2078658564 hasLocation W20786585641 @default.
- W2078658564 hasOpenAccess W2078658564 @default.
- W2078658564 hasPrimaryLocation W20786585641 @default.
- W2078658564 hasRelatedWork W1971267816 @default.
- W2078658564 hasRelatedWork W2013066297 @default.
- W2078658564 hasRelatedWork W2014031306 @default.
- W2078658564 hasRelatedWork W2025932527 @default.
- W2078658564 hasRelatedWork W2027932546 @default.
- W2078658564 hasRelatedWork W2036437540 @default.
- W2078658564 hasRelatedWork W2061674541 @default.
- W2078658564 hasRelatedWork W2082012871 @default.
- W2078658564 hasRelatedWork W2083301002 @default.
- W2078658564 hasRelatedWork W2911213888 @default.
- W2078658564 isParatext "false" @default.
- W2078658564 isRetracted "false" @default.
- W2078658564 magId "2078658564" @default.
- W2078658564 workType "article" @default.