Stieltjes-imaging calculations of photodissociation

Abstract

The applicability of Stieltjes-imaging techniques to calculations of molecular photodissociation cross sections is explored. Detailed comparisons for the diatomic molecules LiH and H2 are made which suggest that reasonable accuracy can be obtained with moderate basis sets. The methods are used to predict the photodissociation cross sections for absorption from low-lying vibrational levels of H3+.