Matches in SemOpenAlex for { <https://semopenalex.org/work/W2099675565> ?p ?o ?g. }
- W2099675565 endingPage "2320" @default.
- W2099675565 startingPage "2312" @default.
- W2099675565 abstract "Multireference perturbation theory with complete active space self-consistent field (CASSCF) reference functions was applied to the study of the valence and Rydberg excited states in the range of 5–8 eV of five-membered ring compounds, cyclopentadiene, furan, and pyrrole. The spectra of these molecules have been studied extensively for many years but characterization is far from complete. The present approach can describe all kinds of excited states with the same accuracy. The calculated transition energies are in good agreement with corresponding experimental data. We were able to predict the valence and Rydberg excited states with an accuracy of 0.27 eV or better except for the B+2 of pyrrole. The valence excited states of five-membered ring compounds were interpreted in terms of the covalent minus states and ionic plus states of the alternate symmetry. The unobserved 1A1→A−1 transition with very weak intensity, which is hidden under the strong 1A1→B+2 transition, is also discussed. Overall, the present theory supports the assignments recently made by Serrano-Andres et al. based on the CASSCF plus second-order perturbation results. However, there remain some discrepancies in the assignment of the spectrum of pyrrole." @default.
- W2099675565 created "2016-06-24" @default.
- W2099675565 creator A5034387173 @default.
- W2099675565 creator A5061151921 @default.
- W2099675565 creator A5063604930 @default.
- W2099675565 creator A5091478114 @default.
- W2099675565 date "1996-02-08" @default.
- W2099675565 modified "2023-09-30" @default.
- W2099675565 title "Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole" @default.
- W2099675565 cites W1919706886 @default.
- W2099675565 cites W1971103876 @default.
- W2099675565 cites W1971217532 @default.
- W2099675565 cites W1974796683 @default.
- W2099675565 cites W1977466655 @default.
- W2099675565 cites W1983761549 @default.
- W2099675565 cites W1986482266 @default.
- W2099675565 cites W1988101260 @default.
- W2099675565 cites W2008560164 @default.
- W2099675565 cites W2009334201 @default.
- W2099675565 cites W2017623309 @default.
- W2099675565 cites W2021070425 @default.
- W2099675565 cites W2027685986 @default.
- W2099675565 cites W2031107175 @default.
- W2099675565 cites W2032828154 @default.
- W2099675565 cites W2037521872 @default.
- W2099675565 cites W2040654649 @default.
- W2099675565 cites W2048822014 @default.
- W2099675565 cites W2053337631 @default.
- W2099675565 cites W2057039108 @default.
- W2099675565 cites W2059513333 @default.
- W2099675565 cites W2063622499 @default.
- W2099675565 cites W2064362837 @default.
- W2099675565 cites W2068672933 @default.
- W2099675565 cites W2069006374 @default.
- W2099675565 cites W2070458146 @default.
- W2099675565 cites W2074824070 @default.
- W2099675565 cites W2076809969 @default.
- W2099675565 cites W2081155781 @default.
- W2099675565 cites W2083276565 @default.
- W2099675565 cites W2085809871 @default.
- W2099675565 cites W2089166276 @default.
- W2099675565 cites W2315287791 @default.
- W2099675565 cites W2324441538 @default.
- W2099675565 cites W2335746512 @default.
- W2099675565 cites W2949966832 @default.
- W2099675565 cites W2951843721 @default.
- W2099675565 cites W4236734034 @default.
- W2099675565 doi "https://doi.org/10.1063/1.470926" @default.
- W2099675565 hasPublicationYear "1996" @default.
- W2099675565 type Work @default.
- W2099675565 sameAs 2099675565 @default.
- W2099675565 citedByCount "79" @default.
- W2099675565 countsByYear W20996755652012 @default.
- W2099675565 countsByYear W20996755652013 @default.
- W2099675565 countsByYear W20996755652015 @default.
- W2099675565 countsByYear W20996755652017 @default.
- W2099675565 countsByYear W20996755652020 @default.
- W2099675565 countsByYear W20996755652023 @default.
- W2099675565 crossrefType "journal-article" @default.
- W2099675565 hasAuthorship W2099675565A5034387173 @default.
- W2099675565 hasAuthorship W2099675565A5061151921 @default.
- W2099675565 hasAuthorship W2099675565A5063604930 @default.
- W2099675565 hasAuthorship W2099675565A5091478114 @default.
- W2099675565 hasConcept C121332964 @default.
- W2099675565 hasConcept C145148216 @default.
- W2099675565 hasConcept C147597530 @default.
- W2099675565 hasConcept C152365726 @default.
- W2099675565 hasConcept C161790260 @default.
- W2099675565 hasConcept C168900304 @default.
- W2099675565 hasConcept C178790620 @default.
- W2099675565 hasConcept C181500209 @default.
- W2099675565 hasConcept C184779094 @default.
- W2099675565 hasConcept C185592680 @default.
- W2099675565 hasConcept C198291218 @default.
- W2099675565 hasConcept C2778176622 @default.
- W2099675565 hasConcept C2778659115 @default.
- W2099675565 hasConcept C2779400197 @default.
- W2099675565 hasConcept C41455181 @default.
- W2099675565 hasConcept C4839761 @default.
- W2099675565 hasConcept C55493867 @default.
- W2099675565 hasConcept C62520636 @default.
- W2099675565 hasConcept C65956243 @default.
- W2099675565 hasConcept C70747811 @default.
- W2099675565 hasConceptScore W2099675565C121332964 @default.
- W2099675565 hasConceptScore W2099675565C145148216 @default.
- W2099675565 hasConceptScore W2099675565C147597530 @default.
- W2099675565 hasConceptScore W2099675565C152365726 @default.
- W2099675565 hasConceptScore W2099675565C161790260 @default.
- W2099675565 hasConceptScore W2099675565C168900304 @default.
- W2099675565 hasConceptScore W2099675565C178790620 @default.
- W2099675565 hasConceptScore W2099675565C181500209 @default.
- W2099675565 hasConceptScore W2099675565C184779094 @default.
- W2099675565 hasConceptScore W2099675565C185592680 @default.
- W2099675565 hasConceptScore W2099675565C198291218 @default.
- W2099675565 hasConceptScore W2099675565C2778176622 @default.
- W2099675565 hasConceptScore W2099675565C2778659115 @default.
- W2099675565 hasConceptScore W2099675565C2779400197 @default.
- W2099675565 hasConceptScore W2099675565C41455181 @default.