Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
5 (1971), S. 319-333
ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Hartree-Fock wave functions for the He and Be isoelectronic sequences of ions are calculated using orbitals which are linear combinations of simple exponential functions. By a full optimization of the exponents and coefficients close approximations to the HartreeFock energies were obtained. To the same order of accuracy the resulting Hartree-Fock orbitals require fewer basis functions than used previously. A number of difficulties which arise in the numerical procedures as the size of the basis set is increased are analysed in detail. Similar results are obtained for the Li sequence using the Unrestricted HartreeFock method with and without projection.
Zusätzliches Material:
7 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560050307
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