TY - JOUR
T1 - The electronic states of Al3
AU - Basch, Harold
PY - 1987/5/8
Y1 - 1987/5/8
N2 - The electronic and geometrical structural properties of Al+3, Al3 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-D3h, 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 1A1 closed-shell species. Al3 is calculated to hav state, in disagreement with recent interpretations of ESR spectra in matrix isolation as favoring a spin-quartet ground state.
AB - The electronic and geometrical structural properties of Al+3, Al3 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-D3h, 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 1A1 closed-shell species. Al3 is calculated to hav state, in disagreement with recent interpretations of ESR spectra in matrix isolation as favoring a spin-quartet ground state.
UR - http://www.scopus.com/inward/record.url?scp=0000895375&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(87)80253-1
DO - 10.1016/0009-2614(87)80253-1
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AN - SCOPUS:0000895375
SN - 0009-2614
VL - 136
SP - 289
EP - 293
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -