Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
63 (1997), S. 197-214
ISSN:
0020-7608
Keywords:
group theory
;
hybrid functions
;
gaussian quadrature
;
alias functions
;
solid harmonics
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A general solution is presented to the problem of finding hybrid functions which point from the center toward the vertices of a regular solid. Results are given for the examples of 6, 8, 12, and 24 vertices. By taking linear combinations with suitable alias functions, the hybrids have been given nodes passing through all vertices except their own. This allows them to be used for interpolation and quadrature. The various functions required are defined as solid harmonics and group theoretical methods of generating these are discussed fully. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 197-214, 1997
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
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