English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons104332

Song,  Xiaowei
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig ;

/persons/resource/persons45968

Fagiani,  Matias Ruben
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig ;

/persons/resource/persons21548

Gewinner,  Sandy
Molecular Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22079

Schöllkopf,  Wieland
Molecular Physics, Fritz Haber Institute, Max Planck Society;

Locator
There are no locators available
Fulltext (public)

JCP_AluminOxideAnions-2.pdf
(Publisher version), 928KB

Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002A-FB19-1
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.