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

Gas-phase electronic spectra of H2O@C-60(+) and D2O@C-60(+) 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 Ag-2,(2)Bg -> X-2 A(u) electronic transitions of the C-60(+) 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 C-60(+) electronic transition. The experimental data are complemented with density functional theory calculations using the B3LYP functional and 6-31++G** basis set.