@article{a1d8f82bf42546af81c2352083207c41,
title = "The nonadiabatic deactivation paths of pyrrole",
abstract = "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 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 π 1 π* and ground states. It may be responsible for more than 50% of the observed photofragments of π π* -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.",
author = "Mario Barbatti and Mario Vazdar and Aquino, {A{\'d}lia J.A.} and Mirjana Eckert-Maksi{\'c} and Hans Lischka",
note = "Funding Information: This work was supported by the Austrian Science Fund within the framework of the Special Research Program F16 (Advanced Light Sources) and Project P18411-N19. The authors are grateful for technical support and computer time at the Linux PC cluster Schr{\"o}dinger III of the computer center of the University of Vienna. They acknowledge financial support by the WTZ treaty between Austria and Croatia (Project Nos. 9/2004 and 1/2006). The work in Zagreb of two of the authors (M.V. and M.E.-M.) was supported by the Ministry of Science Education and Sport of Croatia (Project No. 0098056). This work was also sponsored by the COST D26 action, working groups 0014/03 and 0006/02.",
year = "2006",
doi = "10.1063/1.2363376",
language = "English",
volume = "125",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "16",
}