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Pregled bibliografske jedinice broj: 255506

The nonadiabatic deactivation paths of pyrrole


Barbatti, Mario; Vazdar, Mario; Aquino, J. A. Adelia; Eckert-Maksić, Mirjana; Lischka, Hans
The nonadiabatic deactivation paths of pyrrole // Journal of Chemical Physics, 125 (2006), 164323-7 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 255506 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
The nonadiabatic deactivation paths of pyrrole

Autori
Barbatti, Mario ; Vazdar, Mario ; Aquino, J. A. Adelia ; Eckert-Maksić, Mirjana ; Lischka, Hans

Izvornik
Journal of Chemical Physics (0021-9606) 125 (2006); 164323-7

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

Ključne riječi
pyrrole; conical intersections; multireference calculations; excited states

Sažetak
Multireference configuration interaction (MRCI) calculations have been performed for pyrrole with the aim of providing an explanation for the experimentally observed photochemical deactivation processes. Potential energy curves and minima on the crossing seam (MXS) were determined using the analytic MRCI gradient and nonadiabatic coupling features of the COLUMBUS program system. A new deactivation mechanism based on an out-of-plane ring deformation is presented. This mechanism directly couples the charge-transfer 1pp* and ground states. It may be responsible for more than 50% of the observed photofragments of pp*-excited pyrrole. The ring-deformation mechanism should act complementary to the previously proposed NH-stretching mechanism, thus offering a more complete interpretation of the pyrrole photodynamics.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
0098056

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Mirjana Maksić (autor)

Avatar Url Mario Vazdar (autor)


Citiraj ovu publikaciju:

Barbatti, Mario; Vazdar, Mario; Aquino, J. A. Adelia; Eckert-Maksić, Mirjana; Lischka, Hans
The nonadiabatic deactivation paths of pyrrole // Journal of Chemical Physics, 125 (2006), 164323-7 (međunarodna recenzija, članak, znanstveni)
Barbatti, M., Vazdar, M., Aquino, J., Eckert-Maksić, M. & Lischka, H. (2006) The nonadiabatic deactivation paths of pyrrole. Journal of Chemical Physics, 125, 164323-7.
@article{article, year = {2006}, pages = {164323-7}, keywords = {pyrrole, conical intersections, multireference calculations, excited states}, journal = {Journal of Chemical Physics}, volume = {125}, issn = {0021-9606}, title = {The nonadiabatic deactivation paths of pyrrole}, keyword = {pyrrole, conical intersections, multireference calculations, excited states} }
@article{article, year = {2006}, pages = {164323-7}, keywords = {pyrrole, conical intersections, multireference calculations, excited states}, journal = {Journal of Chemical Physics}, volume = {125}, issn = {0021-9606}, title = {The nonadiabatic deactivation paths of pyrrole}, keyword = {pyrrole, conical intersections, multireference calculations, excited states} }

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





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