title: State-to-state photodissociation dynamics of H2O in the B-band: competition between two coexisting nonadiabatic pathways.
abstract: The photodissociation of H2O in its B band is a prototype for nonadiabatic reaction dynamics. In addition to dissociation via the adiabatic pathway to the OH(Ã(2)Σ(+)) + H fragments, it also produces the OH(X̃(2)Π) + H fragments through two nonadiabatic pathways: the B̃ → X̃ transition via two conical intersections and the B̃ → Ã transition via a Renner-Teller pair. In this work, the state-to-state dissociation dynamics in all three channels are investigated with a full-dimensional quantum mechanical model using a set of coupled diabatic potential energy surfaces determined at the internally contracted multireference configuration interaction level with the aug-cc-pVQZ basis set. The inclusion of all relevant electronic states not only results in an improved agreement with the latest experimental data but also sheds valuable insights into the competition between the two coexisting nonadiabatic pathways.
authors.affiliation: Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors.forename: Linsen
authors.initials: L
authors.lastname: Zhou
authors.forename: Bin
authors.initials: B
authors.lastname: Jiang
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie
authors.forename: Hua
authors.initials: H
authors.lastname: Guo