Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule

Abstract

A scheme for obtaining the statistical total energy in the multiple scattering formalism is presented. Calculations are then carried out on the water molecule, which has been thoroughly investigated by ab initio LCAO MO SCF and experimental methods, in order to test the reliability of the method. The one-electron energies, ionization potentials, and vibrational potential curves are reported. Some advantages and limitations of the method are discussed in light of these results.