Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

Details Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54 Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

Jan 1993

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1993adndt..53..113b&link_type=abstract

Atomic Data and Nuclear Data Tables, Volume 53, Issue 1, p. 113-162.

Computer Science

118

Scientific paper

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 2770 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 with n from -3 to 2 for each orbital, orbital energies, and orbital expansion coefficients.

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