On the interconversion pathway of HBO↔BOH.

The potential energy surfaces have been constructed for the 1A′, 3A′, and 3A″ states of HBO by using the multireference perturbation theory with the basis set cc-pVTZ (6d,10f ). Two stationary points and a transition state have been characterized on all the three surfaces, which are in good agreement with available experiments and previous calculations. The interconversion pathways from metastable boron hydroxide BOH to the considerably more stable HBO are expounded based on the nature of the surfaces. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]