Accession Number : AD0661395

Title :   QUANTUM MECHANICAL CALCULATION OF FORCE CONSTANTS OF MOLECULES AND COMPRESSIBILITIES OF CRYSTALS,

Corporate Author : BOEING SCIENTIFIC RESEARCH LABS SEATTLE WASH SOLID STATE PHYSICS LAB

Personal Author(s) : Moore,Emmett B. , Jr. ; Carlson,Charles M.

Report Date : JUL 1967

Pagination or Media Count : 24

Abstract : The successful use of extended Huckel theory (EHT) in calculating the energies of vacancy migration and Frenkel pair formation in graphite and the observation that the value of the EHT energy is a minimum for the equilibrium structure have prompted an examination of the use of EHT in calculating the elastic properties of crystals. Because EHT wave functions are calculated more rigorously than EHT energies, and are therefore better approximations to self-consistent-field wave functions, two sets of calculations were carried out, one based on EHT energies and the other based on EHT wave functions. The force constants of a number of homonuclear diatomic molecules were also carried out as a check on the procedures used.

Descriptors :   (*MOLECULAR ORBITALS, FORCE(MECHANICS)), (*CRYSTAL LATTICES, MOLECULAR ORBITALS), (*CRYSTALS, *ELASTIC PROPERTIES), COMPRESSIVE PROPERTIES, QUANTUM THEORY, WAVE FUNCTIONS, DIATOMIC MOLECULES

Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity
      Solid State Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE