Theoretical analysis of photoinduced H-atom elimination in thiophenol

The Journal of Chemical Physics
T S VenkatesanWolfgang Domcke

Abstract

The photoinduced hydrogen elimination reaction in thiophenol via the conical intersections of the dissociative (1)πσ∗ excited state with the bound (1)ππ∗ excited state and the electronic ground state has been investigated with ab initio electronic-structure calculations and time-dependent quantum wave-packet calculations. A screening of the coupling constants of the symmetry-allowed coupling modes at the (1)ππ∗-(1)πσ∗ and (1)πσ∗-S(0) conical intersection shows that the SH torsional mode is by far the most important coupling mode at both conical intersections. A model including three intersecting potential-energy surfaces (S(0), (1)ππ∗, (1)πσ∗) and two nuclear degrees of freedom (SH stretch and SH torsion) has been constructed on the basis of ab initio complete-active-space self-consistent field and multireference second-order perturbation theory calculations. The nonadiabatic quantum wave-packet dynamics initiated by optical excitation of the (1)ππ∗ and (1)πσ∗ states has been explored for this three-state two-coordinate model. The photodissociation dynamics is characterized in terms of snapshots of time-dependent wave packets, time-dependent electronic population probabilities, and the branching ratio of the (2)σ/(2)π electroni...Continue Reading

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