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• W1996986019 abstract "The N $1s$ near edge x-ray absorption fine structure spectra of acrylonitrile gas are accurately reproduced by a complete ab initio multidimensional vibrational analysis. The role of ${ensuremath{pi}}^{ensuremath{ast}}$-orbital localization and hybridization on vibrations accompanying core excitation is discussed. Transition to the ${ensuremath{pi}}_{ensuremath{perp}}^{ensuremath{ast}}(text{C}=text{C}ensuremath{-}text{C}ensuremath{equiv}text{N})$ delocalized orbital excites mostly stretching vibrations of the whole spinal column of the molecule. Promoting a core electron to the localized ${ensuremath{pi}}_{ensuremath{parallel}}^{ensuremath{ast}}(text{C}ensuremath{equiv}text{N})$ produces $text{C}ensuremath{equiv}text{N}$ stretching vibration combined with two strong bending modes of the $text{C}ensuremath{-}text{C}ensuremath{equiv}text{N}$ end of the molecule, related to the change of carbon hybridization." @default.
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• W1996986019 date "2008-01-30" @default.
• W1996986019 modified "2023-10-06" @default.
• W1996986019 title "Vibrations of acrylonitrile in N<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mn>1</mml:mn><mml:mi>s</mml:mi></mml:mrow></mml:math>excited states" @default.
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• W1996986019 doi "https://doi.org/10.1103/physreva.77.012516" @default.
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