ISSN:
1432-2234
Keywords:
Doubly even tempered wave functions
;
Slater-type basis functions
;
Cations Li+ through Cs+
;
Anions H− through I−
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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 electronsN≤54.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113861
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