Quantum dynamics of inelastic scattering with a moving grid

Abstract

The time-dependent discrete variable representation (TDDVR) of a wave function with grid points defined by the Hermite part of the Gauss–Hermite (G-H) basis set introduces quantum corrections to classical mechanics. The grid points in this method follow classical trajectory and the approach converges to the exact quantum formulation with sufficient trajectories (TDDVR points) but just with a single grid point; only classical mechanics performs the dynamics. This newly formulated approach (developed for handling time-dependent molecular quantum dynamics) has been explored to calculate vibrational transitions in the inelastic scattering processes. Traditional quantum mechanical results exhibit an excellent agreement with TDDVR profiles during the entire propagation when enough grid points are included in the quantum-classical dynamics.