Ab initio and model potential calculations for the ground state of SO ₂

Abstract

Ab initio and model potential SCF MO calculations have been carried out for the ground state of SO2, using Gaussian-type functions. The equilibrium geometry is computationally determined to a good accuracy with d-type function added on both S and O. Agreement between the results of the full ab initio and model potential calculations is very satisfactory. © 1978 American Institute of Physics.