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Some Observations Concerning Electronic Densities, Electrostatic Potentials and Chemical Potentials

Peter Politzer ; Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, U.S.A.
Barbara A. Zilles ; Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, U.S.A.

Sažetak

The hypothesis that the electronic density distribution in a
molecule is qualitatively similar to the nuclear potential is shown.
to be in error in at least two cases-oxirane and cubane-although
it does hold true in a' number of other systems. Its emphasis upon
the dominant role played by electrostatic internctions with the
nuclei is consistent with some approximate molecular energy formulas.
However, taking the nuclear potential as an approximation
to the electronic density misses the small effects that correspond
to the formation of chemical bonds. It is suggested that the electronic
density difference function should provide a rough picture
of the local variations in the chemical potential that occur as atoms
combine to form a molecule. Finally, the common practice of representing
the energy and electronegativity of an interacting atom
as functions only of the number of electrons associated with the
atom is shown to be ina'dequate; some account should be taken of
the changing internuclear separations.

Ključne riječi

Hrčak ID:

194072

URI

https://hrcak.srce.hr/194072

Datum izdavanja:

14.1.1985.

Posjeta: 518 *