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:
The optimum projection technique is the determination of the best function in the space spanned by a set off f(N, S) linearly independent antisymmetric space-spin eigenfunctions of S2 obtainable from a spatial function made of a product of N-independent orbitals. This is formulated in the spin-free framework. We consider several sets of predetermined orbitals for the lithium 2S state. Both the energy and spin-density are determined for each optimum projected function. The behavior of certain results is explained in terms of the “closeness” of the ls and ls′ split-shell core orbitals.
Zusätzliches Material:
3 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560050305
