Accession Number : AD0665688

Title :   ELECTRONIC ENERGIES AND WAVEFUNCTIONS FOR OCTAHEDRAL POLYATOMIC MOLECULES.

Descriptive Note : Technical information series,

Corporate Author : GENERAL ELECTRIC CO PHILADELPHIA PA MISSILE AND SPACE DIV

Personal Author(s) : Platz,Robert O.

Report Date : JAN 1968

Pagination or Media Count : 61

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.

Descriptors :   (*POLYATOMIC MOLECULES, WAVE FUNCTIONS), (*MOLECULAR ENERGY LEVELS, POLYATOMIC MOLECULES), OXIDES, IRON COMPOUNDS, SULFUR COMPOUNDS, FLUORIDES, CYANIDES, CHROMIUM COMPOUNDS, CARBON COMPOUNDS, MATRICES(MATHEMATICS), COMPUTER PROGRAMMING, QUANTUM THEORY

Subject Categories : Computer Programming and Software
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE