Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
49 (1994), S. 353-361
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 spin virial theorem is derived in the density functional theory. The theorem establishes a relation between the differences of spin-up and -down kinetic and potential energies. The theorem is useful for checking the accuracy of spin orbitals. As an illustration, the example of the Xα method is studied. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560490403
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