✦ LIBER ✦
EXPONENTIAL-TYPE BASIS FUNCTIONS: SINGLE- AND DOUBLE-ZETA B FUNCTION BASIS SETS FOR THE GROUND STATES OF NEUTRAL ATOMS FROM Z = 2 TO Z = 36
✍ Scribed by Ignacio Ema; José M.Garcı́a De La Vega; Beatriz Miguel; Johannes Dotterweich; Holger Meißner; E.Otto Steinborn
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 149 KB
- Volume
- 72
- Category
- Article
- ISSN
- 0092-640X
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✦ Synopsis
Roothaan-Hartree-Fock (RHF) calculations have been carried out for the ground states of the atoms from helium to krypton using certain exponential-type functions, the Ꮾ 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 orbital expansion coefficients and exponents are tabulated.