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:
Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecules. A good linear relationship between the overlap self-similarity measure and the volume is found for molecules with the same number of electrons when the atoms of the systems being compared belong to the same row of the periodic table. Finally, an upper bound for the quantum molecular overlap self-similarity measure of molecules with a number of electrons up to 54 is given from the atomic quantum self-similarity measures obtained using Slater-type functions. © 1996 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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