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

Journal Article · Sun Nov 15 00:00:00 EST 2009 · Atomic Data and Nuclear Data Tables

DOI:https://doi.org/10.1016/j.adt.2009.06.001· OSTI ID:21333874

Saito, Shiro L. ^[1]

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1. School of International Liberal Studies, Chukyo University, Toyota 470-0393 (Japan), E-mail: [e-mail]

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{sup n}> (n = 2, 1, -1, -2, -3) are also given.

• OSTI ID: 21333874
• Journal Information: Atomic Data and Nuclear Data Tables, Vol. 95, Issue 6; Other Information: DOI: 10.1016/j.adt.2009.06.001; PII: S0092-640X(09)00041-2; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0092-640X
• Country of Publication: United States
• Language: English

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
CUSPED GEOMETRIES
ELECTRON DENSITY
ELECTRONS
GROUND STATES
HARTREE-FOCK METHOD
KINETIC ENERGY
POTENTIAL ENERGY