Naslov
Theoretical investigation of the nonadiabatic deactivation of pyrrole

Autori
Vazdar, Mario ; Eckert-Maksić, Mirjana ; Barbatti, Mario ; Lischka, Hans

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

Izvornik
XXI. Hrvatski skup kemičara i kemijskih inženjera – Knjiga sažetaka / Novak, Predrag ; Pičuljan, Katarina ; Smolec, Sonja - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2009, 182-182

ISBN
978-953-6894-38-3

Skup
XXI. hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Trogir, Hrvatska, 19.04.2009. - 22.04.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
pyrrole; conical intersection; nonadiabatic dynamics; multireference calculations

Sažetak
Mixed quantum− classical dynamics simulations at the multireference configuration interaction (MR- CISD) level of theory were performed for pyrrole in order to understand its ultrafast nonradiative decay process. The results of previous studies by Sobolewski and coworkers have shown that deactivation occurs via NH stretching mechanism [1, 2]. Recently, we found that this process corresponds to 85 % of calculated trajectories, while 15 % of deactivation mechanism involves out- of plane ring deformation [3, 4]. More detailed analysis indicated that the first step of a deactivation process corresponds to the decay of molecules from S4 to S1 state. This process is very fast and it takes only 44 fs. The second step corresponds to a deactivation from S1 to the ground state and it requires 80 fs. The role of conical intersections in a deactivation process will be discussed in some detail.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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