Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

We report the first results of ab initio multiconfigurational Ehrenfest simulations of pyrrole photodynamics. We note that, in addition to the two intersections of 1(1)A2 and 1(1)B1 states with the ground state 1(1)A1, which are known to be responsible for N-H bond fission, another intersection betw...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-10, Vol.15 (38), p.16227-16235
Hauptverfasser:	SAITA, Kenichiro, NIX, Michael G. D, SHALASHILIN, Dmitrii V
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Chemistry Electrons Exact sciences and technology Exchange Fission General and physical chemistry Intersections Models, Molecular Physical chemistry Pyrroles Pyrroles - chemistry Quantum Theory Radicals Simulation
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