ANALYTIC SELF-CONSISTENT FIELD WAVE FUNCTIONS AND COMPUTED PROPERTIES FOR HOMONUCLEAR DIATOMIC MOLECULES

摘要

The analytic and computational framework on homo-nuclear diatomic molecules for Hartree-Fock-Roothaan calculations is presented. Several approaches to calculating the wave function are sketched, as well as methods of computing molecular properties from the wave function. The efficient organization of these calculations for existing digital computers is emphasized. Typical results obtained through the application of the programs and techniques developed are presented for the fluorine molecule.