QUANTUM MECHANICAL CALCULATIONS OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES AND HALIDES.
Abstract
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 31, 1969
- Accession Number
- AD0711973
Entities
People
- Clemens C. J. Roothaan
- Juergen Hinze
Organizations
- University of Chicago