Naslov
The nonadiabatic deactivation paths of pyrrole

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

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Electron correlation and molecular dynamics for excited states and photochemistry Symposium in honor of Hans Lischka´s 65th birthday : Abstracts / Aquino, A. J. Adélia ; - Beč : Erwin Schrödinger Institute (ESI), 2008, 35-35

Skup
Electron correlation and molecular dynamics for excited states and photochemistry Symposium in honor of Hans Lischka´s 65th birthday

Mjesto i datum
Beč, Austrija, 03.07.2008. - 04.07.2008

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
nonadiabatic deactivation path; pyrrole; multireference configuration interaction

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 will be presented. This mechanism directly couples the charge-transfer ^1pipi* and ground states. It may be responsible for more than 50% of the observed photofragments of pipi*-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