NDDO MO Calculations - IV. Correlation of k-shell binding energy shifts

Siegbahn's potential model as extended by Ellison et al. is used with density matrix elements calculated by the NDDO/2 procedure, to correlate the K-shell binding energy shifts of C, N and O atoms in a few molecules containing only the first-row atoms. The correlation is not superior to that obtained with the CNDO/2 method when only the monopole term is retained in calculating the Madelung potential energy. However, the results are in excellent agreement with experiment when the two-parameters model including the dipole and quadrupole terms is used. © 1979 Springer-Verlag.