ON THE DISSOCIATION-ENERGY OF BH

The dissociation energy (D0) of the X 1Σ + state has been determined to be 81.5 ±0.5 kcal/mol. This value includes an estimate for basis set incompleteness and for core-core and core-valence correlation. The barrier in the A 1Π state potential is estimated to be 1.9 ± 0.2 kcal/mol. By analyzing the tunneling through the barrier we demonstrate that D0 and the predissociation limit differ by about 0.8-0.9 kcal/mol. Thus the experimental predissociation limit of 82.5 ± 0.4 kcal/mol is consistent with the values computed for D 0 and the barrier in this work. © 1990 American Institute of Physics.