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Scientific paper - Original scientific paper
Vibrations of acrylonitrile in N 1s excited states
Physical Review A, 77 (2008), 1; 012516. https://doi.org/10.1103/PhysRevA.77.012516
Ilakovac, Vita; Carniato, Stephane; Gallet, Jean-Jacques; Kukk, Edwin; Horvatić, Davor; Ilakovac, Amon

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Ilakovac, V., Carniato, S., Gallet, J. J., Kukk, E., Horvatić, D. & Ilakovac, A. (2008). Vibrations of acrylonitrile in N 1s excited states. Physical Review A, 77. (1). doi: 10.1103/PhysRevA.77.012516

Ilakovac, Vita, et al. "Vibrations of acrylonitrile in N 1s excited states." Physical Review A, vol. 77, no. 1, 2008. https://doi.org/10.1103/PhysRevA.77.012516

Ilakovac, Vita, Stephane Carniato, Jean Jacques Gallet, Edwin Kukk, Davor Horvatić and Amon Ilakovac. "Vibrations of acrylonitrile in N 1s excited states." Physical Review A 77, no. 1 (2008). https://doi.org/10.1103/PhysRevA.77.012516

Ilakovac, V., et al. (2008) 'Vibrations of acrylonitrile in N 1s excited states', Physical Review A, 77(1). doi: 10.1103/PhysRevA.77.012516

Ilakovac V, Carniato S, Gallet JJ, Kukk E, Horvatić D, Ilakovac A. Vibrations of acrylonitrile in N 1s excited states. Physical Review A [Internet]. 2008 [cited 2024 December 19];77(1). doi: 10.1103/PhysRevA.77.012516

V. Ilakovac, S. Carniato, J. J. Gallet, E. Kukk, D. Horvatić and A. Ilakovac, "Vibrations of acrylonitrile in N 1s excited states", Physical Review A, vol. 77, no. 1, 2008. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:217:496080. [Accessed: 19 December 2024]

Metadata
Title (english)Vibrations of acrylonitrile in N 1s excited states
AuthorVita Ilakovac
AuthorStephane Carniato
AuthorJean-Jacques Gallet
AuthorEdwin Kukk
AuthorDavor Horvatić
AuthorAmon Ilakovac
Author's institutionUniversity of Zagreb
Faculty of Science
(Department of Physics)
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract (english)
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.
Keywords (english)
Languageenglish
Publication typeScientific paper - Original scientific paper
Publication statusPublished
Peer reviewPeer review - international
Publication versionPublished version
Journal titlePhysical Review A
Numberingvol. 77, no. 1, 012516
p-ISSN1050-2947
DOIhttps://doi.org/10.1103/PhysRevA.77.012516
URN:NBNurn:nbn:hr:217:496080
Publication2008
ProjectNumber: 119-0982930-1016
Title (croatian): Elementarne čestice, teorija polja i kozmologija
Leader: Ivica Picek
Jurisdiction: Croatia
Funding stream: ZP
Document URLhttp://link.aps.org/doi/10.1103/PhysRevA.77.012516
Type of resourceText
Access conditionsOpen access
Terms of useLicence In copyright icon
Public noteCopyright (2008) by the American Physical Society. Received 18 October 2007; published 30 January 2008.
Created on2019-10-18 20:54:10