ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Sortierung

Digitale Medien

Roothaan–Hartree–Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents (1995)

Koga, Toshikatsu ; Shibata, Eri ; Thakkar, Ajit J.

Springer

Theoretica chimica acta 91 (1995), S. 47-66

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0040-5744

Schlagwort(e): Key words: Doubly even tempered wave functions ; Slater-type basis functions ; Cations Li+ through Cs+ ; Anions H- through I-

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary. Roothaan–Hartree–Fock wave functions in Slater-type basis sets are reported for the cations Li+–Cs+ and anions H-–I- using the double even tempering (DET) method of selecting orbital exponents. The DET total energies do not differ from the corresponding numerical Hartree–Fock values by more than 0.2 millihartrees for the cations and anions. The present results together with the previous ones for neutral atoms [Theor Chim Acta 88:273 (1994)] provide a compilation of DET wave functions of near Hartree–Fock quality for all the neutral and singly-charged atoms with the number of electrons N?54.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s002140050086

Permalink

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 1 | 1 Treffer