L.C.A.O. M.O. S.C.F. and Configuration Interaction Calculation

Abstract

One of the most important fields of chemistry is the determination of the electronic structure of molecules. Since the introduction of wave mechanics by SchrUdinger and lieisenberg in the 1920's, many chemists (and physicists) have devoted much time and effort towards developing a quantum mechanical method by which they can approach this task of elucidation of the electronic structure of molecules theoretically. This thesis attempts to present two of these methods -- the Configuration Interaction Method and the Linear Combination of Atomic Orbitals -- Molecular Orbitals Self-Consistent Field Method, through a sample calculation of some of the physical ..properties of the benzofuran molecule ~ In the following pages ue shall try to develop these two theoretical methods and illustrate each by a sample calculation.