Hartree–Fock–Roothaan energies and expectation values for the neutral atoms He to Uuo: The B-spline expansion method

Abstract

The ground state energies and expectation values of atoms are given by Hartree–Fock–Roothaan calculations with one B-spline set. For the neutral atoms He to Uuo, the total energies, kinetic energies, potential energies, and virial ratios are tabulated. Our total energies are in excellent agreement with the highly accurate 10-digit numerical Hartree–Fock energies given by Koga and Thakkar [T. Koga, A.J. Thakkar, J. Phys. B 29 (1996) 2973]. The virial ratios are in complete agreement to within 12-digits of the exact value −2. Orbital energies, electron densities at the nucleus, electron–nucleus cusp ratios, and radial expectation values 〈 r n 〉 ( n = 2, 1, −1, −2, −3) are also given.