Vibrations of acrylonitrile in N 1s excited states

Ilakovac, Vita and Carniato, Stephane and Gallet, Jean-Jacques and Kukk, Edwin and Horvatić, Davor and Ilakovac, Amon (2008) Vibrations of acrylonitrile in N 1s excited states. Physical Review A, 77 (1). pp. 12516-9. ISSN 1050-2947

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The N 1s NEXAFS spectra of 1s acrylonitrile gas is accurately reproduced by a complete ab-initio multi-dimensional vibrational analysis. The role of the pi*-orbital localization and hybridization on vibrations accompaning core-excitation is discussed. Transition to the pi*-perpendicular(C=C-C equiv N) delocalized orbital excites mostly streching vibrations of the whole spinal column of the molecule. Promoting a core-electron to the localized pi*-parallel (C equiv N) produces C equiv N stretching vibration combined with two bending modes of the C-C equiv N end of the molecule, related to the change of carbon hybridization.

Item Type: Article
Keywords: 1s spectra, acrylonitrile, ab-initio multi-dimensional vibrational analysis
Date: January 2008
Subjects: NATURAL SCIENCES > Physics
Additional Information: Copyright (2008) by the American Physical Society.
Divisions: Faculty of Science > Department of Physics
Project code: 119-0982930-1016
Publisher: American Physical Society
Depositing User: Gordana Stubičan Ladešić
Date Deposited: 29 May 2014 19:53
Last Modified: 29 May 2014 19:53

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