title: 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 (11)BH, (11)BD, (10)BH, and (10)BD isotopologues were predicted to near "spectroscopic" accuracy. For the main isotopologue (11)BH, the adiabatic dissociation energy D0 and the effective equilibrium internuclear distance r(e) were predicted to be 28,469 ± 10 cm(-1) and 1.23214 ± 0.0001 Å, respectively.
authors.affiliation: Department of Chemistry, Adam Mickiewicz University, Poznań, 61-614, Poland.
authors.forename: Jacek
authors.initials: J
authors.lastname: Koput
keywords: borane; electric dipole moment; potential energy; spectroscopic constants