Pregled bibliografske jedinice broj: 321457
Vibrations of Acrylonitrile in N 1s Excited States
Vibrations of Acrylonitrile in N 1s Excited States // Physical Review A, 77 (2008), 1; 0125161-125169 (međunarodna recenzija, članak, znanstveni)
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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
Projekti:
119-0982930-1016 - Elementarne čestice, teorija polja i kozmologija (Picek, Ivica, MZOS ) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
