HARTREE-FOCK WAVE FUNCTIONS WITH A MODIFIED GTO BASIS FOR ATOMS

摘要

We have solved the atomic Hartree-Fock equations by using the algebraic approach, expanding the single-particle radial wave function in terms of a modified Gaussian type orbitals (GTOs) basis. Several atomic properties such as Kato's cusp condition for the electron density or the correct asymptotic behavior of the electron momentum density distribution are accurately verified. Additionally the energy of the atomic ground state can be obtained by using a smaller number of basis functions than in standard GTO expansions. This study has been performed for several atoms of the first three rows. (C) 1997 John Wiley & Sons, Inc. [References: 27]