ELECTRON-SPIN-RESONANCE INVESTIGATION OF SC2-STATE AS X(4)SIGMA- - COMPARISON WITH THEORETICAL CALCULATIONS( IN NEON MATRICES AND ASSIGNMENT OF ITS GROUND ELECTRONIC)
Lb. Knight et al., ELECTRON-SPIN-RESONANCE INVESTIGATION OF SC2-STATE AS X(4)SIGMA- - COMPARISON WITH THEORETICAL CALCULATIONS( IN NEON MATRICES AND ASSIGNMENT OF ITS GROUND ELECTRONIC), The Journal of chemical physics, 99(10), 1993, pp. 7376-7383
The discandium radical cation, Sc2+ 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 matr
ix samples containing neutral Sc2 Which was formed by trapping the pro
ducts generated from the pulsed laser vaporization of scandium metal.
The experimental and theoretical findings indicate that Sc2+ has a 4SI
GMA(g)- electronic ground state compared to an X5SIGMA(u)- state for t
he neutral discandium radical. The large decrease in the Sc-45 hyperfi
ne interaction (A tensor) going from Sc2 to Sc2+ provides direct exper
imental information concerning the types of valence molecular orbitals
that are involved in these diatomic radicals. The neon matrix magneti
c parameters for (Sc2+)-Sc-45 are g(parallel-to) almost-equal-to 2.00,
g(perpendicular-to) = 1.960(1), \A(parallel-to)\ = 28.(6), and \A(per
pendicular-to)\ = 26.1(3) MHz; the D value (zero field splitting) was
15 381(3) MHz. Ab initio configuration interaction (CI) calculations o
f the nuclear hyperfine interactions yielded results in reasonable agr
eement with the experimental observations.