THEORETICAL AND QUANTUM CHEMISTRY OF N, O, F COMPOUNDS.
Abstract
RIGOROUS LCAO-MO-SCF CALCULATIONS: A new atomic SCF program based on 'combined Gaussian-type orbitals (CGTO)' is being coded. This is to supply many-center molecular SCF programs with basis functions which should enjoy excellent performance competitive with good STO basis functions. SEMI-EMPIRICAL LCAO-MO CALCULATIONS: Disagreement was expressed with the pattern of dissociation energies reported at the meeting of the Working Group in the Thermochemistry of Propulsion Compounds held in Cape Kennedy, Florida. The reason is that investigations for OF or NF compounds show the calculated overlap populations to be in the same order as the experimental bond dissociation energies, with both of them consistent with observed infrared stretching frequencies.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 09, 1966
- Accession Number
- AD0633392
Entities
People
- Joyce J. Kaufman