Accession Number : AD0261221

Title :   STUDIES ON THE ALTERNANT MOLECULAR ORBITAL METHOD. I. GENERAL ENERGY EXPRESSION FOR AN ALTERNANT SYSTEM WITH CLOSED SHELL STRUCTURE

Corporate Author : UPPSALA UNIV (SWEDEN)

Personal Author(s) : PAUNCZ,R. ; DE HEER,J. ; LOWDIN,P.O.

Report Date : 01 NOV 1960

Pagination or Media Count : 1

Abstract : The alternant molecular orbital method is used to derive a general energy expression for an arbitrary alternant system with closed shell structure. This expression exhibits a simple dependence on a single mixing parameter, minimization with respect to which yields the optimum energy. An analysis reveals the effectiveness of the method to depend on the relative magnitude of two quantities, one involving the one-electron operator energies and the other related to electron interaction integrals which connect the bonding with the anti-bonding orbitals from the simple ASMO (alternate system molecular orbital) scheme. Some comments on the method, in the light of the results obtained, are added. (Author)

Descriptors :   *ATOMIC ORBITALS, *NUCLEAR SHELL MODELS, *QUANTUM THEORY, ATOMIC ENERGY LEVELS, ATOMIC SPECTROSCOPY, ATOMIC STRUCTURE, ATOMS, CHEMICAL BONDS, ELECTRONS, EXCITATION, FUNCTIONS(MATHEMATICS), MATHEMATICAL ANALYSIS, MOLECULES, NUCLEAR ENERGY LEVELS, NUCLEAR SPINS, QUARTZ CAPACITORS, SOLID STATE PHYSICS, THEORY

Distribution Statement : APPROVED FOR PUBLIC RELEASE