Matcha, R. L.2022-06-212022-06-21197519752456818https://hdl.handle.net/10657/9662The relation of molecular properties to atomic parameters and to changes in the molecular charge distribution occuring with bond formation is studied quantum mechanically. Implicit Perturbation Theory, a rigorous procedure for obtaining exact wavefunctions from approximate ones, is developed and applied to the dependence of properties of diatomic molecules on internuclear separation. The zeroth-order wavefunction can be selected on the basis of physical realism, mathematical simplicity, availability of previous wavefunctions, or any combination of these, without requiring it to be an eigenfunction of a zeroth-order Hamiltonian. It is never necessary within this formalism to obtain a perturbation operator in explicit form. Perturbed wavefunctions are developed from expansion of the inverse of a matrix whose off diagonal part is small. During bond formation, the interaction between partially charged ions perturbs them; the formalism handles this without a distinguishable electron method. All energy operators are given an equal footing. The dependence of properties on internuclear separation is extracted from expansions of matrix elements of the appropriate operators...application/pdfenThis item is protected by copyright but is made available here under a claim of fair use (17 U.S.C. Section 107) for non-profit research and educational purposes. Users of this work assume the responsibility for determining copyright status prior to reusing, publishing, or reproducing this item for purposes other than what is allowed by fair use or other copyright exemptions. Any reuse of this item in excess of fair use or other copyright exemptions requires express permission of the copyright holder.Thesisreformatted digital