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Gas-phase electronic spectroscopy of nuclear spin isomer separated H2O@C60+ and D2O@C60+

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journal contribution
posted on 2023-03-09, 18:21 authored by Johanna Rademacher, Elliott S. Reedy, Fabrizia Negri, Shamim Alom, Richard J. Whitby, Malcolm H. Levitt, Ewen K. Campbell

Gas-phase electronic spectra of H2O@C60+ and D2O@C60+ are presented. These data were obtained by one-photon dissociation of weakly bound helium complexes synthesised in a 3 K ion trap. Measurements were recorded in the vicinity of the 2Ag,2BgX2Au electronic transitions of the C60+ cage. Two-colour hole burning experiments enabled nuclear spin isomer pure data to be obtained. The spectra are rich in structure with many absorptions attributed to internal excitation of the encapsulated molecule accompanying the C60+ electronic transition. The experimental data are complemented with density functional theory calculations using the B3LYP functional and 6-31++G** basis set.

Funding

The authors acknowledge financial assistance from the Royal Society [grant numbers RGF/EA/181035, URF/R1/180162] and Engineering and Physical Sciences Research Council [grant numbers EP/M001962/1, EP/P009980/1 and EP/T004320/1].

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