Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H3+ and LiF

Abstract

This paper presents a method to analyze the time evolution of electron density descriptors defined by the quantum theory of atoms in molecules. The wave packet nuclear dynamics was followed solving the time-dependent Schrödinger equation. The time evolution of the nuclear wave packets was combined with the electronic wave functions to follow the time dependence of the average values of topological electron density descriptors. The method was applied to the reactive collision of H(+) + H(2) under different initial conditions and the photodissociation of LiF for either diabatic or adiabatic processes, with emphasis on the information provided by the time evolution of the atomic charges. These examples illustrate how this approach allows for a detailed analysis of the electronic structure in the time domain.