"Electron spin resonance matrix isolation and ab initio theoretical inv" by Lon B. Knight, John J. Banisaukas et al.
 

Electron spin resonance matrix isolation and ab initio theoretical investigations of69,71GaH2, 69,71GaD2, H69,71GaCH3, and D69,71GaCD3

ACS Citation

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.

Abstract

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+.

Source Name

Journal of Chemical Physics

Publication Date

1-1-1996

Volume

105

Issue

16

Page(s)

742-750

Document Type

Citation

Citation Type

Article

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