Overlap Charge Distribution Density in the Water Molecule
French, Donald C.
MetadataShow full item record
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•.