Abstract
The electronic and geometrical structural properties of Al + 3, Al 3 and Al − 3 have been investigated using an ab initio complete active space, multi-configuration self-consistent field method in a double-zeta plus polarization Gaussian basis set. The ten core electrons of each Al atom were replaced by an accurate compact effective core potential. Al + 3 is predicted to be linear and Al − 3 is calculated to have near-D 3h, symmetry. The neutral trimer has a near-equilateral triangle static geometry. The electronic ground states of Al + 3 and Al − 3 are both predicted to be relatively unreactive 1A 1 closed-shell species. Al 3 is calculated to hav state, in disagreement with recent interpretations of ESR spectra in matrix isolation as favoring a spin-quartet ground state.
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