Matches in SemOpenAlex for { <https://semopenalex.org/work/W1990260037> ?p ?o ?g. }
- W1990260037 endingPage "141" @default.
- W1990260037 startingPage "137" @default.
- W1990260037 abstract "Abstract Structures of linear valence isoelectronic carbon chain anions C 4 O − , C 4 S − and C 4 Se − in their ground states have been investigated by density functional theory (DFT-B3LYP) and coupled cluster with single–double substitution (CCSD) approach. Complete-active-space-self-consistent-field (CASSCF) method has been used for geometry optimization of selected low-lying states. The vertical excitation energies from the ground state to selected low-lying excited states have been carried out with complete-active-space-second-order-perturbation-theory (CASPT2). All of them have a similar set of excited states. In comparison with available experimental observations, the predicted excitation energies for the allowed transitions have an accuracy of no more than 0.12 eV. Moreover, the calculations here confirm that the previous assignments of the observed electronic absorption bands of C 4 O − and C 4 S − are reliable. The excitation energies of 2 2 Π←X 2 Π and 1 2 Σ − ←X 2 Π transitions in C 4 Se − are predicted to be 2.09 and 3.90 eV, with oscillator strengths 0.1941 and 0.0105, respectively, which may be observed in future experiment. CASPT2 also evaluated the vertical electron detachment energies for C 4 O − , C 4 S − and C 4 Se − to be 3.55, 3.40 and 3.40 eV, respectively." @default.
- W1990260037 created "2016-06-24" @default.
- W1990260037 creator A5013563049 @default.
- W1990260037 creator A5018002453 @default.
- W1990260037 creator A5039580887 @default.
- W1990260037 date "2006-06-01" @default.
- W1990260037 modified "2023-10-03" @default.
- W1990260037 title "CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anions C4O−, C4S− and C4Se−" @default.
- W1990260037 cites W1506323330 @default.
- W1990260037 cites W169052778 @default.
- W1990260037 cites W1820107189 @default.
- W1990260037 cites W1969513499 @default.
- W1990260037 cites W1970457437 @default.
- W1990260037 cites W1970962280 @default.
- W1990260037 cites W1972404517 @default.
- W1990260037 cites W1980434030 @default.
- W1990260037 cites W1981030342 @default.
- W1990260037 cites W1981936878 @default.
- W1990260037 cites W1984614201 @default.
- W1990260037 cites W1986364360 @default.
- W1990260037 cites W1989680799 @default.
- W1990260037 cites W1995179001 @default.
- W1990260037 cites W1999515019 @default.
- W1990260037 cites W2003437470 @default.
- W1990260037 cites W2004165009 @default.
- W1990260037 cites W2007738021 @default.
- W1990260037 cites W2011287536 @default.
- W1990260037 cites W2014855233 @default.
- W1990260037 cites W2018384733 @default.
- W1990260037 cites W2018937156 @default.
- W1990260037 cites W2021357963 @default.
- W1990260037 cites W2023271753 @default.
- W1990260037 cites W2030392387 @default.
- W1990260037 cites W2032431780 @default.
- W1990260037 cites W2038922877 @default.
- W1990260037 cites W2040654649 @default.
- W1990260037 cites W2046223973 @default.
- W1990260037 cites W2052662205 @default.
- W1990260037 cites W2057182497 @default.
- W1990260037 cites W205775755 @default.
- W1990260037 cites W2061239731 @default.
- W1990260037 cites W2061611143 @default.
- W1990260037 cites W2063683480 @default.
- W1990260037 cites W2064364920 @default.
- W1990260037 cites W2067049891 @default.
- W1990260037 cites W2086464420 @default.
- W1990260037 cites W2088454043 @default.
- W1990260037 cites W2143981217 @default.
- W1990260037 cites W2164608689 @default.
- W1990260037 cites W2312320158 @default.
- W1990260037 cites W2317428369 @default.
- W1990260037 cites W2318350864 @default.
- W1990260037 cites W2320712892 @default.
- W1990260037 cites W2326618541 @default.
- W1990260037 cites W2330452086 @default.
- W1990260037 doi "https://doi.org/10.1016/j.theochem.2006.03.023" @default.
- W1990260037 hasPublicationYear "2006" @default.
- W1990260037 type Work @default.
- W1990260037 sameAs 1990260037 @default.
- W1990260037 citedByCount "6" @default.
- W1990260037 countsByYear W19902600372021 @default.
- W1990260037 crossrefType "journal-article" @default.
- W1990260037 hasAuthorship W1990260037A5013563049 @default.
- W1990260037 hasAuthorship W1990260037A5018002453 @default.
- W1990260037 hasAuthorship W1990260037A5039580887 @default.
- W1990260037 hasConcept C121332964 @default.
- W1990260037 hasConcept C1276947 @default.
- W1990260037 hasConcept C178790620 @default.
- W1990260037 hasConcept C185592680 @default.
- W1990260037 hasConcept C199185054 @default.
- W1990260037 hasConcept C20950531 @default.
- W1990260037 hasConcept C2780378348 @default.
- W1990260037 hasConcept C2991667435 @default.
- W1990260037 hasConcept C4839761 @default.
- W1990260037 hasConceptScore W1990260037C121332964 @default.
- W1990260037 hasConceptScore W1990260037C1276947 @default.
- W1990260037 hasConceptScore W1990260037C178790620 @default.
- W1990260037 hasConceptScore W1990260037C185592680 @default.
- W1990260037 hasConceptScore W1990260037C199185054 @default.
- W1990260037 hasConceptScore W1990260037C20950531 @default.
- W1990260037 hasConceptScore W1990260037C2780378348 @default.
- W1990260037 hasConceptScore W1990260037C2991667435 @default.
- W1990260037 hasConceptScore W1990260037C4839761 @default.
- W1990260037 hasIssue "1-3" @default.
- W1990260037 hasLocation W19902600371 @default.
- W1990260037 hasOpenAccess W1990260037 @default.
- W1990260037 hasPrimaryLocation W19902600371 @default.
- W1990260037 hasRelatedWork W2054951740 @default.
- W1990260037 hasRelatedWork W2058599278 @default.
- W1990260037 hasRelatedWork W2336906720 @default.
- W1990260037 hasRelatedWork W2343648019 @default.
- W1990260037 hasRelatedWork W2343969639 @default.
- W1990260037 hasRelatedWork W2405780106 @default.
- W1990260037 hasRelatedWork W2759792899 @default.
- W1990260037 hasRelatedWork W2949409071 @default.
- W1990260037 hasRelatedWork W4234791880 @default.
- W1990260037 hasRelatedWork W4243230547 @default.
- W1990260037 hasVolume "765" @default.