A Density Approach to Chemical Binding

Abstract

<p> The material presented in this thesis is an attempt to obtain an increased understanding of the electronic structure and chemical binding in molecular systems. The one-electron charge distribution in methane, which is derived by considering only one-electron dependent properties of the system, is used to analyze the chemical binding in this molecule. A theoretical method, which allows one to determine the effect of the Pauli exclusion principle on the one-electron density distribution, is used to test the concepts underlying the electron pair repulsion theory as applied to H2O and NH3. Kinetic energy distributions are defined in order to examine the relationship between the topographical features of the molecular one-electron charge distribution and the kinetic energy of the system.</p>