Exponential-type basis functions: Single- and double-zeta B function basissets for the ground states of neutral atoms from Z=2 to Z=36

Authors
Ema, I de la Vega, JMG Miguel, B Dotterweich, J Meissner, H Steinborn, EO
Citation
I. Ema et al., Exponential-type basis functions: Single- and double-zeta B function basissets for the ground states of neutral atoms from Z=2 to Z=36, ATOM DATA N, 72(1), 1999, pp. 57-99
Citations number
26
Categorie Soggetti
Physics
Journal title
ATOMIC DATA AND NUCLEAR DATA TABLES
ISSN journal
0092640X → ACNP
Volume
72
Issue
1
Year of publication
1999
Pages
57 - 99
Database
ISI
SICI code
0092-640X(199905)72:1<57:EBFSAD>2.0.ZU;2-1
Abstract
Roothaan-Hartree-Fock (RHF) calculations have been carried out for the grou nd states of the atoms from helium to krypton using certain exponential-typ e functions, the B functions. We report a compilation of single- and double -zeta (SZ and DZ) wave functions. A comparison with the conventional SZ and DZ RHF wave functions is also presented. For each atom, the total energy, kinetic energy, potential energy, virial ratio, orbital energies, and orbit al expansion coefficients and exponents are tabulated. (C) 1999 Academic Pr ess.