QUANTUM MECHANICAL CALCULATIONS OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES AND HALIDES.
Semi-annual technical rept. 1 Jun-31 Dec 69,
CHICAGO UNIV ILL DEPT OF CHEMISTRY
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The report very briefly summarizes research concerning wave functions incorporating electron correlation for MgO, LiO, AlO, and TiO. A computer program was developed to determine vibrational f-numbers or absolute band intensities from the ground state dipole moments for these systems. Continued studies evaluated and demonstrated the physical reality of SCF calculations by applying them to electron-atom collision problems and comparison with results of independent calculations and experiments. Author
- Atomic and Molecular Physics and Spectroscopy