Electron spin resonance matrix isolation and ab initio theoretical investigations of^69,71GaH₂, ^69,71GaD₂, H^69,71GaCH₃, and ^D69,71GaCD₃

Authors

Lon B. Knight, Furman UniversityFollow
John J. Banisaukas, Furman UniversityFollow
Robert M. Babb
Ernest R. Davidson

ACS Citation

Knight, L. B.; Banisaukas, J. J.; Babb, R. M.; Davidson, E. R. Electron spin resonance matrix isolation and ab initio theoretical investigations of^69,71GaH₂, ^69,71GaD₂, H^69,71GaCH₃, and ^D69,71GaCD₃. J. Chem. Phys. 1996, 105, 6607-6607.

Version of Record

10.1063/1.471974

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