Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
54 (1995), S. 361-368
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 derivation of localized atomic hybrids in the plane is discussed using their definition as simultaneous eigenfunctions of the x and y position operators, when these are represented by commuting matrices in a finite basis. The use of alias functions, as introduced in the preceding paper, to produce commuting matrices is described and illustrated. Full results are obtained for any regular polygon. The extension to three dimensions allows the sp2 trigonal, sp2d square, and sp2d2 pentagonal hybrids to be derived. The theory also allows the radial factors to differ so that several shells of hybrids can be found at once. The double trigonal configuration is described as an example. The implications for any calculation of a molecular dipole moment are discussed. © 1995 John Wiley & Sons, Inc.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560540605
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