A theoretical investigation of the structure and properties of BH5

Abstract

The intermolecular complex between borane (BH{sub 3}) and molecular hydrogen in studied with methods based on many-body perturbation theory and the coupled-cluster approximation. Calculations with very large Gaussian basis sets indicate that BH{sub 5} is particularly stable, with the minimum of the intermolecular potential roughly 6 kcal/mol below that of the separated monomers. The structures of four isomers are optimized at the MBPT(2)-(3s2pld)/(2s1p) level and are compared with results of previous theoretical studies of BH{sub 5} and its organic analogue CH{sub 5}{sup +}.