Infrared spectra of O{sub 2}{sup -}{center_dot}(CO{sub 2}){sub n} clusters (n=1-6): Asymmetric docking at the {pi}* orbital
- Institut fuer Physikalische Chemie, Universitaet Karlsruhe, D-76128 Karlsruhe (Germany)
Isolated superoxide ions solvated by CO{sub 2} have been studied by infrared photodissociation spectroscopy and density-functional theory, using CO{sub 2} evaporation upon infrared excitation of the O{sub 2}{sup -}{center_dot}(CO{sub 2}){sub n} (n=1-6) parent ions. We can assign the observed frequencies to the asymmetric stretch vibration and its combination bands with the symmetric stretch and the overtone of the bending vibration of CO{sub 2} in various binding situations. We interpret our findings with the help of density-functional theory. Our data suggest that only one CO{sub 2} moiety binds strongly to the O{sub 2}{sup -}, whereas the rest of the CO{sub 2} molecules are weakly bound, which is consistent with the experimental spectra. The lobes of the {pi}* orbital of O{sub 2}{sup -} provide a template for the structure of the microsolvation environment.
- OSTI ID:
- 20723027
- Journal Information:
- Journal of Chemical Physics, Vol. 123, Issue 7; Other Information: DOI: 10.1063/1.2004971; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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