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• W2001962523 startingPage "6830" @default.
• W2001962523 abstract "Excitation energies, fluorescence wave numbers, vibrational frequencies, and ionization potentials of singlet valence states of acetylene were calculated by means of MRBW (multireference Brillouin–Wigner) perturbation, CI (configuration interaction), and GF matrix methods with minimal and extended basis sets. The behavior of the main configurations with respect to the CCH bending angle was elucidated with the π electron approximation. The fluorescence of acetylene recently found with strong Stokes shift was assigned to 1Au. The mechanism of the fluorescence in acetylene and propyne was explained with the use of potential energy maps. The vibrational structure of the acetylene cation in the lowest 2Πu state was well simulated with the potential energy curve and by the harmonic oscillator approximation. The breakdown of the Koopman’s theorem was analyzed by the CI method." @default.
• W2001962523 created "2016-06-24" @default.
• W2001962523 creator A5033830555 @default.
• W2001962523 creator A5056173759 @default.
• W2001962523 date "1981-06-15" @default.
• W2001962523 modified "2023-09-23" @default.
• W2001962523 title "The <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> potential energy surfaces of some low-lying states of acetylene" @default.
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• W2001962523 doi "https://doi.org/10.1063/1.441091" @default.
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