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Vibrations of Acrylonitrile in N 1s Excited States


Ilakovac, Vita; Carniato, Stephane; Gallet, Jean-Jacques; Kukk, Edwin; Horvatić, Davor; Ilakovac, Amon
Vibrations of Acrylonitrile in N 1s Excited States // Physical Review A, 77 (2008), 1; 0125161-125169 (međunarodna recenzija, članak, znanstveni)


Naslov
Vibrations of Acrylonitrile in N 1s Excited States

Autori
Ilakovac, Vita ; Carniato, Stephane ; Gallet, Jean-Jacques ; Kukk, Edwin ; Horvatić, Davor ; Ilakovac, Amon

Izvornik
Physical Review A (1050-2947) 77 (2008), 1; 0125161-125169

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
1s spectra; acrylonitrile; ab-initio multi-dimensional vibrational analysis

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
119-0982930-1016 - Elementarne čestice, teorija polja i kozmologija (Ivica Picek, )

Ustanove
Prirodoslovno-matematički fakultet, Zagreb

Citiraj ovu publikaciju

Ilakovac, Vita; Carniato, Stephane; Gallet, Jean-Jacques; Kukk, Edwin; Horvatić, Davor; Ilakovac, Amon
Vibrations of Acrylonitrile in N 1s Excited States // Physical Review A, 77 (2008), 1; 0125161-125169 (međunarodna recenzija, članak, znanstveni)
Ilakovac, V., Carniato, S., Gallet, J., Kukk, E., Horvatić, D. & Ilakovac, A. (2008) Vibrations of Acrylonitrile in N 1s Excited States. Physical Review A, 77 (1), 0125161-125169.
@article{article, year = {2008}, pages = {0125161-125169}, keywords = {1s spectra, acrylonitrile, ab-initio multi-dimensional vibrational analysis}, journal = {Physical Review A}, volume = {77}, number = {1}, issn = {1050-2947}, title = {Vibrations of Acrylonitrile in N 1s Excited States}, keyword = {1s spectra, acrylonitrile, ab-initio multi-dimensional vibrational analysis} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus