The nonadiabatic deactivation paths of pyrrole (CROSBI ID 540586)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Vazdar, Mario ; Barbatti, Mario ; Aquino, Adélia J. A. ; Eckert-Maksić, Mirjana ; Lischka, Hans
engleski
The nonadiabatic deactivation paths of pyrrole
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.
nonadiabatic deactivation path; pyrrole; multireference configuration interaction
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Podaci o prilogu
35-35.
2008.
objavljeno
Podaci o matičnoj publikaciji
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)
Podaci o skupu
Electron correlation and molecular dynamics for excited states and photochemistry Symposium in honor of Hans Lischka´s 65th birthday
poster
03.07.2008-04.07.2008
Beč, Austrija