Electronic and Molecular Dynamics by the Quantum Wave Packet Method

Abstract

A solution to the time-dependent Schrödinger equation is required in a variety of problems in physics and chemistry. In this chapter, recent developments of numerical and theoretical techniques for quantum wave packet methods efficiently describe the dynamics of molecular dynamics, and electronic dynamics induced by ultrashort laser pulses in atoms and molecules will be reviewed, particularly on the development of grid methods and time-propagation or pseudo-time evolution methods developed recently. Applications of the quantum wave packet for studying the reactive resonances in F + H 2 /HD and O + O 2 reaction, dissociative chemisorption of water on transitionmetal surfaces, state-to-state reaction dynamics, state-to-state tetra-atomic reaction dynamics using transition wave packet method and reactant coordinate method, and electronic dynamics in H 2 + and H 2 molecules will be presented.