Resonances in three-dimensional H+HLi scattering: a time-dependent wave packet dynamical study

Abstract

This paper examines the resonances in H+HLi scattering. The signature of these resonances is obtained from the oscillations in its reaction probability versus energy curves. They are identified here from a set of pseudospectra calculated for different initial locations of a stationary Gaussian wave packet on the ab initio potential energy surface (PES) reported by Dunne, Murrel, and Jemmer [Chem. Phys. Lett. 336, 1 (2001)]. The nuclear motion on this PES is monitored with the aid of a time-dependent wave packet method and the pseudospectrum are calculated by Fourier transforming the time autocorrelation function of the initial wave packet. The resonances are further examined and assigned by computing their eigenfunctions through spectral quantization algorithm. Both the linewidth as well as decay lifetimes of the resonances are reported.