Electron spin resonance investigation of Sc+2 in neon matrices and assignment of its ground electronic state as X4Î£-. Comparison with theoretical calculations
Knight, L. B.; McKinley, A. J.; Babb, R. M.; Hill, D. W.; Morse, M. D. Electron spin resonance investigation of Sc+2 in neon matrices and assignment of its ground electronic state as X4Î£-. Comparison with theoretical calculations. J. Chem. Phys. 1993, 99, 7376-7376.
The discandium radical cation, Sc+ 2, has been isolated in neon matrices at 4 K and studied by electron spin resonance(ESR)spectroscopy and theoretical methods. It was produced by the x-€irradiation of neon matrix samples containing neutral Sc2 which was formed by trapping the products generated from the pulsed laservaporization of scandiummetal. The experimental and theoretical findings indicate that Sc+ 2 has a 4Î£-ˆ’ g electronic ground state compared to an X-€‰ 5Î£-ˆ’ u state for the neutral discandium radical. The large decrease in the 45Sc hyperfineinteraction (Atensor) going from Sc2 to Sc+ 2 provides direct experimental information concerning the types of valence molecular orbitals that are involved in these diatomic radicals. The neon matrix magnetic parameters for 45Sc+ 2 are g -ˆ¥-‰Š2.00, g -Š¥=1.960(1), -€–A -ˆ¥-€–=28(6), and -€–A -Š¥-€–=26.1(3) MHz; the D value (zero field splitting) was 15-€‰381(3) MHz. Ab initio configuration interaction (CI) calculations of the nuclear hyperfineinteractions yielded results in reasonable agreement with the experimental observations.
Journal of Chemical Physics