QUANTUM MECHANICAL CALCULATION OF FORCE CONSTANTS OF MOLECULES AND COMPRESSIBILITIES OF CRYSTALS,
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 1967
- Accession Number
- AD0661395
Entities
People
- Charles M. Carlson
- Emmett B. Moore Jr.
Organizations
- Boeing