Diatomics-in-molecules calculations of potential-energy surfaces for B+(3P) + H2(X 1Σg+)

Collisions of B⁺(³P) with H₂(X ¹Σ_g⁺) have been studied repeatedly using molecular-beam techniques. The theoretical interpretation of the results suffered from missing information about the potential-energy surfaces for this system. This paper reports on diatomics-in-molecules calculations for a wide range of nuclear geometries. The stationary points on the minimum-energy paths are determined. Symmetrically orthogonalized and non-hermitean diatomics-in-molecules versions differ only slightly at the minimum-energy path. The potential-energy surfaces of the 1³A′ and 2³A′ states show dramatical changes with the BHH angle, leading possibly to adiabatic as well as non-adiabatic elementary processes. The 1³A′' and 1³A′ states are nearly degenerate for geometries ranging from the entrance channel to the interaction region. The most favourable configurations of approach on these potential-energy surfaces are those with C₂, symmetry.