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Issue 38, 2013
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Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

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Abstract

We report the first results of ab initio multiconfigurational Ehrenfest simulations of pyrrole photodynamics. We note that, in addition to the two intersections of 11A2 and 11B1 states with the ground state 11A1, which are known to be responsible for N–H bond fission, another intersection between the 12A2 and 12B1 states of the resulting molecular radical becomes important after the departure of the H atom. This intersection, which is effectively between the two lowest electronic states of the pyrrolyl radical, may play a significant role in explaining the branching ratio between the two states observed experimentally. The exchange of population between the two states of pyrrolyl occurs on a longer scale than that of N–H bond fission.

Graphical abstract: Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

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Publication details

The article was received on 19 Mar 2013, accepted on 05 Aug 2013 and first published on 06 Aug 2013


Article type: Paper
DOI: 10.1039/C3CP51199E
Phys. Chem. Chem. Phys., 2013,15, 16227-16235
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    Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

    K. Saita, M. G. D. Nix and D. V. Shalashilin, Phys. Chem. Chem. Phys., 2013, 15, 16227
    DOI: 10.1039/C3CP51199E

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