E. Martinez-nunez et Ajc. Varandas, Single-valued DMBE potential energy surface for HSO: A distributed n-body polynomial approach, J PHYS CH A, 105(24), 2001, pp. 5923-5932
An accurate single-valued double many-body expansion (DMBE) potential energ
y surface is reported for the ground electronic state of HSO based on novel
MR CISD ab initio energies suitably corrected for the complete one-electro
n basis set/complete CI limit. To improve the accuracy of the fit, we have
suggested a n-body distributed polynomial approach which implies using indi
vidual multinomial developments at the various stationary points. For simpl
icity, only the three most relevant such points have been considered: two m
inima (HSO, HOS) and the saddle point connecting them.