QUANTUM MECHANICAL CALCULATION OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES, AND HALIDES
Final rept. 12 Jun 1959 thru 11 Jun 1966
CHICAGO UNIV IL LAB OF MOLECULAR STRUCTURE AND SPECTRA
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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.
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity