QUANTUM MECHANICAL CALCULATION OF FORCE CONSTANTS OF MOLECULES AND COMPRESSIBILITIES OF CRYSTALS,
BOEING SCIENTIFIC RESEARCH LABS SEATTLE WASH SOLID STATE PHYSICS LAB
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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.
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity
- Solid State Physics