Theoretical and Quantum Chemistry of Energetic Species of Light Metal Compounds and Borides.
Final rept. 15 Apr 69-30 Jun 74,
JOHNS HOPKINS UNIV BALTIMORE MD DEPT OF CHEMISTRY
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The applicability of the MS-X-alpha multiple scattering method to the refractory borides was investigated. Calibration calculations on the boron trihalides fluoride through iodide gave excellent agreement with experiment. The good agreement with experiment for pentaborane, B5H9, and for a carborane, 1,6,-B4C2H6, indicated the applicability of the method for boron polyhedra. Results for B6H6 doubly negative in a simulated crystal environment as a prototype of octahedral borides indicated that the negative charge probably would not be localized completely on the boron octahedron but would be shared with the metal atom. Ab-initio LCAO-MO-SCF calculations were carried out for a number of exotic light metal compounds. The results indicated whole new classes of light metal compounds including boron-lithium, carbon-lithium and aluminum-lithium families that should be capable of existence, synthesizable and have the potentiality of leading to new highly energetic species. For the prototype molecules BLi2 and CLi2 the results for a number of different excited states showed a wealth of interesting behavior.
- Atomic and Molecular Physics and Spectroscopy