Ab initio VB studies of the ground and low-lying excited states of BeH and BH
- 化学化工－已发表论文 
A scheme has been proposed to classify valence bond (VB) wave functions for the calculations of ground and excited states, according to the symmetry properties of one-electron orbitals which are involved in the construction of VB wave functions. This scheme is illustrated by the examples of BeH and BH. Ab initio VB computations of these two test molecules in combination with the present classification scheme give reliable results. For example, calculation results show that the state C(2)Sigma(+) of BeH is stable, with the bonding energy 0.87 eV and bond length 0.238 nm, which are in good agreement with those obtained by Gerratt et al. The bonding features of ground and low-lying excited states of BeH and BH are discussed.