HartreeFockRoothaan energies and expectation values for the neutral atoms He to Uuo: The Bspline expansion method
Abstract
The ground state energies and expectation values of atoms are given by HartreeFockRoothaan calculations with one Bspline 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 10digit numerical HartreeFock 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 12digits of the exact value 2. Orbital energies, electron densities at the nucleus, electronnucleus cusp ratios, and radial expectation values < r^{n}> ( n = 2, 1, 1, 2, 3) are also given.
 Publication:

Atomic Data and Nuclear Data Tables
 Pub Date:
 November 2009
 DOI:
 10.1016/j.adt.2009.06.001
 Bibcode:
 2009ADNDT..95..836S