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Pregled bibliografske jedinice broj: 307613

Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study


Antol, Ivana; Eckert-Maksić, Mirjana; Barbatti, Mario; Lischka, Hans
Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study // Journal of Chemical Physics, 127 (2007), 23; 234303-1 (međunarodna recenzija, članak, znanstveni)


Naslov
Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study

Autori
Antol, Ivana ; Eckert-Maksić, Mirjana ; Barbatti, Mario ; Lischka, Hans

Izvornik
Journal of Chemical Physics (0021-9606) 127 (2007), 23; 234303-1

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

Ključne riječi
Formamide photochemistry; dynamics syimulations; surface hopping method; ab initio calculations

Sažetak
The short-time photodynamics (1 ps) of formamide in its low-lying singlet excited nO-pi* and pi-pi* states have been investigated by the direct trajectory surface-hopping method based on multiconfigurational ab initio calculations. The simulations showed that in both states, the primary deactivation process is C– N bond dissociation. In the ground state, the energy is transferred to (a) translational motion of the HCO and NH2 fragments, (b) additional C– H dissociation from the vibrationally hot HCO fragment, or (c) formation of NH3 and CO. In addition to the C– N dissociation pathway, C– O bond fission is found to be an additional primary deactivation path in the pi-pi* dynamics. From fractional occupations of trajectories, lifetimes of formamide were estimated: (S1)=441 fs and (S2)=66 fs.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

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


Uključenost u ostale bibliografske baze podataka:


  • Chemical Abstracts