Accession Number:

AD0661065

Title:

QUANTUM MECHANICAL CALCULATION OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES, AND HALIDES

Descriptive Note:

Final rept. 12 Jun 1959 thru 11 Jun 1966

Corporate Author:

CHICAGO UNIV IL LAB OF MOLECULAR STRUCTURE AND SPECTRA

Report Date:

1967-01-01

Pagination or Media Count:

22.0

Abstract:

Results for diatomic molecules in minimal LCAO-MO-SCF approximation is reviewed, and the gradual extension of this effort first to double-zeta LCAO- MO-SCF results and presently to true Hartree-Fock accuracy by the matrix method is discussed. The range of diatomic molecule-systems treated, the related molecular properties calculated, and physical or chemical interpretation efforts are outlined. A resume is also given of certain polyatomic calculations carried out. This latter effort includes limited or minimal basis set calculations for certain linear triatomic molecules, methane, andone-center expansion calculations for AHn hydrides, all within the self-consistent-field procedure. Calculations on the hydrogen molecule using a lengthy James-Coolidge expansion, were carried to within a few kaysers of experiment for the ground and certain few excited states.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE