Browsing M.Sc. Chemistry by Author "Bölük, Ebise Mualla"
Exchange energy calculation of He-He with supermolecular one-matrixBölük, Ebise Mualla; Department of Chemistry (Brock University, 1982-07-09)Exch~nge energy of the He-He system is calculated using the one-density matrix which has been modified according to the supermolecular density formula quoted by Kolos. The exchange energy integrals are computed analytically and by the Monte Carlo method. The results obtained from both ways compared favourably,with the results obtained from the SCF program HONDO