Electron spin resonance matrix isolation and ab initio theoretical investigations of69,71GaH2, 69,71GaD2, H69,71GaCH3, and D69,71GaCD3
Knight, L. B.; Banisaukas, J. J.; Babb, R. M.; Davidson, E. R. Electron spin resonance matrix isolation and ab initio theoretical investigations of69,71GaH2, 69,71GaD2, H69,71GaCH3, and D69,71GaCD3. J. Chem. Phys. 1996, 105, 6607-6607.
First time electron spin resonance studies are reported for various isotopomers of GaH2 and HGaCH3. The radicals were generated in neon matrices at 4 K by the ultraviolet photoexcitation of Ga which undergoes insertion reactions with H2 and CH4. Ab initio calculations with a large uncontracted basis and configuration interaction with all single excitations from the spin-€restricted Hartree-Fock configuration gave good agreement with the experimental results and supported the free atom comparison method interpretation of the hyperfineinteractions. A comparison with similar radicals is presented, including BH2, AlH2, HAlCH3, HAlOH, and AlH+.
Journal of Chemical Physics