Accession Number : AD0633392

Title :   THEORETICAL AND QUANTUM CHEMISTRY OF N, O, F COMPOUNDS.

Descriptive Note : Quarterly technical rept. no. 8, 9 Jan-9 Apr 66,

Corporate Author : RIAS INC BALTIMORE MD

Personal Author(s) : Kaufman,Joyce J.

Report Date : 09 APR 1966

Pagination or Media Count : 7

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.

Descriptors :   (*OXIDIZERS, CHEMICAL PROPERTIES), (*NITROGEN COMPOUNDS, MOLECULAR ORBITALS), (*OXYGEN COMPOUNDS, MOLECULAR ORBITALS), (*FLUORINE COMPOUNDS, MOLECULAR ORBITALS), (*MOLECULAR ORBITALS, OXIDIZERS), CHEMICAL BONDS, THEORY, QUANTUM THEORY, COMPUTER PROGRAMMING, SPECIFIC IMPULSE, INFRARED SPECTRA, MOLECULAR ENERGY LEVELS

Subject Categories : Inorganic Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE