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.