Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54

Journal Article · Fri Jan 01 00:00:00 EST 1993 · Atomic Data and Nuclear Data Tables; (United States)

DOI:https://doi.org/10.1006/adnd.1993.1003· OSTI ID:6871456

Bunge, C F; Barrientos, J A ^[1]; Bunge, A V ^[2]

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1. Universidad Nacional Autonoma de Mexico, Mexico City (Mexico)
2. Universidad Autonoma Metropolitana, Iztapalapa (Mexico)

Roothaan-Hartree-Fock orbitals expressed in a Slater-type basis are reported for the ground states of He through Xe. Energy accuracy ranges between 8 and 10 significant figures, reducing by between 21 and 2,770 times the energy errors of the previous such compilation (E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables 14, 177, 1974). For each atom, the total energy, kinetic energy, potential energy, virial ratio, electron density at the nucleus, and the Kato cusp are given together with radial expectation values [l angle]r[sup n][r angle] with n from [minus]3 to 2 for each orbital, orbital energies, and orbital expansion coefficients. 29 refs., 1 tab.

• OSTI ID: 6871456
• Journal Information: Atomic Data and Nuclear Data Tables; (United States), Vol. 53:1; ISSN 0092-640X
• Country of Publication: United States
• Language: English

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
EXPECTATION VALUE
COMPUTER CALCULATIONS
GROUND STATES
WAVE FUNCTIONS
HARTREE-FOCK METHOD
DIAGNOSTIC USES
COMPILED DATA
ELECTRON DENSITY
KINETIC ENERGY
POTENTIAL ENERGY
CALCULATION METHODS
DATA
ENERGY
ENERGY LEVELS
FUNCTIONS
INFORMATION
NUMERICAL DATA
USES
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