Vibrations of Acrylonitrile in N 1s Excited States (CROSBI ID 136413)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Ilakovac, Vita ; Carniato, Stephane ; Gallet, Jean-Jacques ; Kukk, Edwin ; Horvatić, Davor ; Ilakovac, Amon
engleski
Vibrations of Acrylonitrile in N 1s Excited States
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.
1s spectra; acrylonitrile; ab-initio multi-dimensional vibrational analysis
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
77 (1)
2008.
0125161-125169-x
objavljeno
1050-2947