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


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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