THEORETICAL AND QUANTUM CHEMISTRY OF N, O, F COMPOUNDS.
Quarterly technical rept. no. 7, 9 Oct 65-9 Jan 66,
RIAS INC BALTIMORE MD
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The objective of the research is to investigate the theoretical and quantum chemistry of energetic N, O, F compounds with the aim of providing understanding of the fundamental bonding and behavior of these species. The goal is to establish the validity of and the criteria for using various theoretical techniques for the prediction of pertinent properties of these compounds. A new molecular SCF program is being written to replace the POLYATOM program. The chain which evaluates all integrals arising from d orbitals was rewritten. Calculational results by a modified three-dimensional extended Huckel LCAO-MO procedure show good agreement with the experimental behavior and properties of O and OF compounds. Bond energies, bond lengths, infrared frequencies, ionization potentials, absorption spectra and fluorinating power all correlate well with the calculational results for overlap populations and energy levels.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy