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 CN^0/- 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$J=0$ are also explored.

在这项工作中半经典表面跳跃的功效办法通过的BrCN的光解动力学的研究调查^- 和ICN ^- 。的BrCN ^- 提供了一个具有挑战性的情况为半经典方法作为激发到第一亮状态的产率都溴^-  + CN和Br ^*  + CN ^- 产品。此外，该分支对CN ^{0 /-中}的旋转能量非常敏感^。分段。当经典动力学以绝热和绝热表示形式传播时，比较动力学的半经典和量子力学描述的结果。J = 0的经典处理与量子处理之间的差异的含义$Ĵ=0$ 也进行了探索。