Spin-coupled VB description of the potential energy surfaces for the reaction Be++H2 → BeH++H

The spin-coupled VB method is used to study potential energy surfaces of the reaction Be++H2 → BeH++H, BeH+H+. Four collinear paths on the potential were chosen corresponding to (i) Be+H2, R(Be–H2) varied with R(H–H) fixed, (ii) BeH+H, R(BeH–H) varied with R(Be–H) fixed, (iii) R(H–H) varied with Re(Be–H2) fixed, and (iv) R(Be–H) varied with R(BeH–H) fixed. The spin-coupled VB theory provides a compact description of the system: only 58 nonorthogonal configurations were used, giving rise to 83 spin-coupled structures. The various features of the potential energy surfaces are discussed, and it is hoped that these will stimulate ion beam reactive scattering experiments similar to those carried out on the B++H2 system.