Ab Initio Study of the Electronic Spectrum of B<inf>2</inf>H<inf>2</inf>: I. Vertical Spectrum and trans- and cis-Bending Potential Curves

Abstract

The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B2H2. The results of ab initio calculations of the vertical spectrum and the trans- and cis-bending potential curves for the low-lying triplet and singlet electronic states are reported. Special attention is paid to the study of the interaction between valence- and Rydberg-type electronic species. © 1997 Academic Press.