Ema, Ignacio and de la Vega, José M. García and Miguel, Beatriz and Dotterweich, Johannes and Meissner, Holger and Steinborn, E. Otto (1999) 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. ATOMIC DATA AND NUCLEAR DATA TABLES, 72 (1). pp. 57-99. ISSN 0092-640X,
Full text not available from this repository.Abstract
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 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 orbital expansion coefficients and exponents are tabulated. (C) 1999 Academic Press.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR CALCULATIONS; ORBITALS; CONVERGENCE; EXPANSIONS; INTEGRALS; FORMULAS; RATES; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 19 Oct 2022 13:03 |
| Last Modified: | 19 Oct 2022 13:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48260 |
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