ISSN:
1432-2234
Schlagwort(e):
Momentum space
;
Atomic Hartree-Fock orbital
;
Gaussian basis set
;
Asymptotic properties of the wave function
;
Li anions
;
F anions
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary A self-consistent field method is applied to compute directly in momentum space the electronic structures of the bound anions Li− and F− at the Hartree-Fock level. The convergence towards the Hartree-Fock limit, starting from STO-3G, 3–21G, 3–21+G and 6–311+G AO's, is stable and monotonous. Substantial improvement in the quality of the anion orbitals is noted already after one iteration. Particularly interesting is the efficiency with which the method modifies and improves the shape of the trial functions.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01113947
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