Application of trajectory surface hopping to vibrational predissociation

Abstract

The recent MDQT (molecular dynamics with quantum transitions) trajectory surface hopping technique developped by Tully is applied to vibrational predissociation of the Van der Waals complex Ar⋯I 2. The vibration of I 2 is treated quantum mechanically while the relative motion of the Ar atom with respect to I 2 is treated classically. The results show that even for this extreme case where no actual crossings between quantum potential energy surfaces exist, the method provides satisfactorily results for the vibrational predissociation rates.