QUANTUM MECHANICAL CALCULATION OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES, AND HALIDES
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1967
- Accession Number
- AD0661065
Entities
People
- Bernard J. Ransil
- Clemens C. J. Roothaan
Organizations
- University of Chicago