QUARTERLY PROGRESS REPORT NO. 34

Technical Report · Thu Oct 15 04:00:00 EDT 1959

OSTI ID:4217658

Work on the energy bands in iron has led to the conclusion that the charge distribution of the wave functions toward the bottom of the energy band is spread out more than had been previously realized, with the result that this charge would not all be observed in x-ray scattering experiments. More information regarding charge distributions in the transition elements is found in the contribution on atomic scattering factors for these elements and ions. Recently determined Hartree-Fock wave functions of the ions concerned were used to compute atomic scattering factors. Studies on self-trapping in KCl and spin degeneracy were continued. A good deal of progress was made in the digital computer programming of integrals needed for molecular calculations, and in setting up a procedure for carrying out configuration interaction in molecules. Work was finished on the programming of two-center integrals. Methods of programming various procedures for handling energy bands are discussed (See also NP-74T4.) (W.D.M.)

• Research Organization: Massachusetts Inst. of Tech, Cambridge. Solid-State and Molecular Theory Group
• NSA Number: NSA-14-002800
• OSTI ID: 4217658
• Report Number(s): NP-8042
• Country of Publication: United States
• Language: English

Related Subjects

ATOMS-- DISTRIBUTION-- ELECTRIC CHARGES-- ENERGY LEVELS-- HARTREE-FOCK METHOD-- IONS-- IRON-- QUANTUM MECHANICS-- SCATTERING-- SOLIDS-- TRANSITION METALS-- WAVE MECHANICS-- X RADIATION
COMPUTERS-- CONFIGURATION-- DIGITAL SYSTEMS-- INTERACTIONS-- MOLECULES-- PROGRAMMING-- SOLIDS
DIFFERENTIAL EQUATIONS-- PROGRAMMING-- SOLIDS
ENERGY LEVELS-- PROGRAMMING-- SOLIDS
PHYSICS
POTASSIUM CHLORIDES-- SOLIDS-- SPIN