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Electronic Structure of Al₃O_n and Al₃O_n^- (n = 1−3) Clusters

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Ana Martínez and Francisco J. Tenorio

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad Universitaria, Circuito Exterior, A. P. 70-360, Delegación de Coyoacán, 04510 México D. F., México

J. V. Ortiz*

Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

J. Phys. Chem. A, 2001, 105 (38), pp 8787–8793

DOI: 10.1021/jp011763r

Publication Date (Web): August 24, 2001

Section:

General Physical Chemistry

Abstract

Density functional, quadratic configuration interaction and electron propagator calculations have yielded structures, isomerization energies, and anion vertical electron detachment energies pertaining to Al₃O_n^- and Al₃O_n, where n = 1, 2, or 3. These data suffice for an accurate assignment of recent anion photoelectron spectra. Peaks whose relative intensities vary with experimental conditions of ion preparation and transport are associated with isomers whose energies are close to those of the lowest singlet structures. Dyson orbitals associated with the lowest electron detachment energies are dominated by Al-centered functions with antibonding relationships to nearby O centers.

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