Ab initio study of the renner-teller effect in the X²Π<inf>u</inf> electronic state of B<inf>2</inf>H⁺<inf>2</inf>

Abstract

A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the X2Πu electronic state of B2H+2. The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis-bending, and the torsional coordinates are computed by means of the ab initio multireference configuration interaction method. Positions of the K = 0-3 vibronic levels in the energy range between 0 and 3000 cm-1 are predicted. © 1995 Academic Press, Inc.