The electronic states of Al3

✍ Scribed by Harold Basch

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 466 KB
• Volume: 136
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80253-1

✦ Synopsis

The electronic and geometrical structural properties of Al:, Al, and Al? 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: is predicted to be linear and Al, is calculated to have near-D3h symmetry. The neutral trimer has a near-equilateral triangle static geometry. The electronic ground states of Alf and Al, are both predicted to be relatively unreactive 'A, closed-shell species. Al3 is calculated to have a *A, ground state, in disagreement with recent interpretations of ESR spectra in matrix isolation as favoring a spin-quartet ground state.