ELECTRONIC ENERGIES AND WAVEFUNCTIONS FOR OCTAHEDRAL POLYATOMIC MOLECULES.

Abstract

The report documents the method and approximations of a highly refined computer program for determining Hartree-Fock molecular wavefunctions and electronic energies for octahedrally-symmetric molecules of the monatomic ((FeF6) superscript-4, SF6) and diatomic (Fe(CN)superscript 6, superscript-4, Cr(CO) superscript 6) ligand variety, which conform to the O subscript h point group. Ground and excited states of both neutral and ionic species in closed and open shell configurations are considered.

Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1968
Accession Number
AD0665688

Entities

People

  • Robert O. Platz

Organizations

  • General Electric

Tags

DTIC Thesaurus Topics

  • Computer Programs
  • Computers
  • Molecules
  • Polyatomic Molecules

Fields of Study

  • Physics

Readers

  • Analytical Mechanics
  • Calculus or Mathematical Analysis
  • Quantum Chemistry

Technology Areas

  • Microelectronics