Ab initio quantum dynamical study of photoinduced ring opening in furan.

Abstract

The nonadiabatic photoinduced ring opening occurring in the two lowest excited singlet states of furan is investigated theoretically, using wave-packet propagation techniques. The underlying multidimensional potential energy surfaces (PESs) are obtained from ab initio computations, using the equation-of-motion coupled cluster method restricted to single and… (More)
DOI: 10.1063/1.3653792

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