A quenching method in quantum-classical studies of dynamics with a bifurcating wavefunction

Abstract

A quenching method is developed to study the dynamics of a system which exhibits more than one maximum in the probability distribution of the wavefunction in configuration space during a mixed quantum-classical molecular dynamics simulation. The method is straightforward and easy to implement, and gives a physically correct description of the dynamics. As an illustration of the method, the dynamics of HCl colliding with an ice surface is simulated.