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  Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

Song, X., Fagiani, M. R., Gewinner, S., Schöllkopf, W., Asmis, K. R., Bischoff, F. A., et al. (2016). Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations. The Journal of Chemical Physics, 144(24): 244305. doi:10.1063/1.4954158.

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JCP_AluminOxideAnions-2.pdf (Publisher version), 928KB
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JCP_AluminOxideAnions-2.pdf
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2016
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 Creators:
Song, Xiaowei1, 2, Author              
Fagiani, Matias Ruben1, 2, Author              
Gewinner, Sandy1, Author              
Schöllkopf, Wieland1, Author              
Asmis, Knut R. 2, Author
Bischoff, Florian A. 3, Author
Berger, Fabian 3, Author
Sauer, Joachim 3, Author
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig , Linnéstrasse 2, D-04103 Leipzig, Germany, ou_persistent22              
3Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin, Germany, ou_persistent22              

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 Abstract: We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D2-tagged AlO1-4 and Al2O3-6 are measured in the region from 400 to 1200 cm−1. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al2O3-6 anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO3. Terminal Al–O stretching modes are found between 1140 and 960 cm−1. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm−1) and lower energies (850-570 cm−1), respectively. Four modes in-between 910 and 530 cm−1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al–(O)2–Al ring.

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 Dates: 2016-04-082016-06-062016-06-272016-06-28
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4954158
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 10 Volume / Issue: 144 (24) Sequence Number: 244305 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226