Accession Number : AD0711973

Title :   QUANTUM MECHANICAL CALCULATIONS OF LIGHT METAL DIATOMIC HYDRIDES, OXIDES AND HALIDES.

Descriptive Note : Semi-annual technical rept. 1 Jun-31 Dec 69,

Corporate Author : CHICAGO UNIV ILL DEPT OF CHEMISTRY

Personal Author(s) : Roothaan,Clemens C. J. ; Hinze,Juergen

Report Date : 31 DEC 1969

Pagination or Media Count : 16

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)

Descriptors :   (*OXIDES, *MOLECULAR ORBITALS), (*DIATOMIC MOLECULES, WAVE FUNCTIONS), MAGNESIUM OXIDES, LITHIUM COMPOUNDS, ALUMINUM COMPOUNDS, TITANIUM COMPOUNDS, VIBRATION, EXCITATION

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE