title: Conformer-resolved quantum dynamics study of the photodissociation of 3-pyrroline.
abstract: A model Hamiltonian based on the vibronic coupling model is developed to describe the excited state dynamics of 3-pyrroline. With the use of the method of improved relaxation in conjunction with the MCTDH wavepacket propagation algorithm, vibrational eigenstates corresponding to both the axial and equatorial conformers of 3-pyrroline are calculated and subsequently used in a conformer-resolved study of the photodissociation of 3-pyrroline following excitation to its S1(3s/πσ*) and S2(3px) states. In analogy with ammonia, the excited state dynamics of both conformers of 3-pyrroline are found to be dominated by the (quasi-) planarization of the molecule in its electronically excited states and predominantly diabatic behavior of dissociation mediated by a conical intersection between the S1 and S0 states.
authors.affiliation: School of Chemistry, University of Birmingham , Edgbaston B15 2TT, U.K.
authors.forename: S P
authors.initials: SP
authors.lastname: Neville
authors.forename: G A
authors.initials: GA
authors.lastname: Worth