Overlap Charge Distribution Density in the Water Molecule
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Authors
French, Donald C.
Issue Date
1966-05-02
Type
Thesis
Language
en_US
Keywords
Alternative Title
Abstract
This paper is in correlation with the work
being done by Dr. Ralph Deal of Kalamazoo College
involving the construction of an electrostatic
model for the water molecule •. This model incorporates
point charges on the protons, point charges, point
dipoles, point quadruples on the oxygen and a
point charge on each oxygen-hydrogen bond, all of
which represent characteristics of the total electron
density of the water molecule as expressed in terms
of occupied molecular orbitals.
It is the concern of this paper to determine
the best method of representing the overlap integral
as a point change on the oxygen-hydrogen bond in
terms of the electronic structure of the molecule in
terms of molecular orbitals. More specifically, it is
the determination of what point charges best represent
the overlap charge distribution which is the
difference between the charge density in the oxygenhydrogen
bond molecular orbital and a sum of the
charge densities corresponding to electrons being in
each of the atomic orbitals maY~ng up the molecular
orbital•.
Description
iii, 16 p.
Citation
Publisher
Kalamazoo College
License
U.S. copyright laws protect this material. Commercial use or distribution of this material is not permitted without prior written permission of the copyright holder. All rights reserved.