Surface hopping study of the photodissociation dynamics of ICN- and BrCN-

In this work the efficacy of semi-classical surface hopping approaches is investigated through studies of the photodissociation dynamics of BrCN and ICN . BrCN provides a challenging situation for semi-classical approaches as excitation to the first bright state yields both Br + CN and Br* + CN products. Further, this branching is highly sensitive to the amount of rotational energy in the CN0/ fragment. The results of semi-classical and quantum mechanical descriptions of the dynamics are compared when the classical dynamics are propagated in an adiabatic and diabatic representation. The implications of the differences between the classical and quantum treatments of J = 0 are also explored. (C) 2018 Elsevier B.V. All rights reserved.