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:
Balanced atomic basis sets, at the double-zeta level with d functions, have been developed for the elements Li—Ar within the relativistic effective core potential procedure. The number of primitive functions, their orbital exponents, and the number of contractions were chosen for use in both Hartree-Fock and correlated calculations. Spin-orbit splittings have been obtained using the approximate operator corresponding to relativistic effective potentials and are compared with experimental values.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560400608
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