Wave Packet Studies of the Predissociation of H3

Abstract

The quantum dynamics of small molecules on multiple, coupled potential energy surfaces remains a challenging area of study. Even for the few systems for which accurate ground state potential surfaces are available, very little is typically known about the excited state surfaces, or the couplings among the ground and excited surfaces. However, recent advances in electronic structure theory have begun to make the characterization of these surfaces and couplings feasible, and improvements in dynamical methods allow them to be incorporated into a realistic description of the dynamics. In this paper we concentrate on the predissociation of H3, the simplest polyatomic system. We use ab initio methods to obtain the necessary excited state surfaces and non-adiabatic couplings, and a time-dependent wave packet treatment of the dynamics.KeywordsWave PacketRydberg StateConical IntersectionState Potential Energy SurfaceGround State SurfaceThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.