Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
33 (1988), S. 483-489
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The resolution of a double determinant into a sum of spin-free orthogonal spin eigenfunctions is presented; its equivalent resolution of a spin function product θM0 is also given. Furthermore, a more general resolution of a Slater determinant into all spin eigenfunctions with S ≥ M is also obtained. Present work has also provided a method to calculate the linear coefficients in the expression of the primitive θMi in terms of the linear combination of spin eigenfunctions X̃NK (S, M).
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560330602
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