Computational Exploration of the Interaction of Molecular Hydrogen with an Anionic Hydrogen Atom

The focus of this dissertation is to facilitate the computation of the infrared absorption line shape of solid para-hydrogen with an anionic hydrogen atom dopant. For this, we compute the complete potential energy surface for the interaction of H¯ with H². The coupled cluster with singles, doubles, and perturbative treatment of triple excitations method was used with augmented correlationconsistent polarized valence triple-zeta atom-centered basis sets and a set of bonding functions.

The focus then turns to describing the rovibrational Hamiltonian of the system with the coupledchannel method. We find bound and quasi-bound stationary states of the system for total angular momentum J=0. We also show plots of the wavefunctions of these systems. Using these wavefunctions and dipole moments, we can calculate the line shape of the IR spectrum of H¯/H2.