Doctoral Dissertations

Date of Award


Degree Type


Degree Name

Doctor of Philosophy



Major Professor

Robert J. Hinde

Committee Members

Robert Harrison, Greg Peterson, Frank Vogt


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.

Files over 3MB may be slow to open. For best results, right-click and select "save as..."

Included in

Chemistry Commons