Ab Initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic state

Abstract

The accurate potential energy and electric dipole moment functions of borane, BH, in its X1Σ+ electronic state have been determined from ab initio calculations using the multireference averaged coupled-pair functional method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, adiabatic, and nonadiabatic effects were discussed. Vibration-rotation energy levels of the 11BH, 11BD, 10BH, and 10BD isotopologues were predicted to near "spectroscopic" accuracy. For the main isotopologue 11BH, the adiabatic dissociation energy D0 and the effective equilibrium internuclear distance re were predicted to be 28 469 ± 10 cm-1 and 1.23214 ± 0.0001 Å, respectively.