Potential energy surfaces for the reaction of B + ( 1S, 3P) with H 2 using spin-coupled VB theory : Asymptotic regions of the surfaces

Abstract

We present spin-coupled VB calculations for the asymptotic regions of the potential surfaces for the (B + H 2) + system. A large basis set is used and great care has been taken to ensure that all states lying within 13 eV of the BH +(X 2Σ +) + H ground state are well described. A total of 592 spin-coupled structures (fully coupled configurations) was used. These calculations show a significant improvement over previous work. The present surfaces, at least in the regions studied here, appear to be of chemical accuracy. Having established the reliability of our calculations, further studies will concentrate on the inner regions of the surfaces - preferably in conjunction with dynamical studies.