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.

Automated summary

Gas-phase electronic spectra of H2O@C-60(+) and D2O@C-60(+) were obtained by one-photon dissociation of weakly bound helium complexes synthesised in a 3 K ion trap. The spectra showed rich structure with absorptions attributed to internal excitation of the encapsulated molecule during the C-60(+) electronic transition. The experimental data were supported by density functional theory calculations using the B3LYP functional and 6-31++G** basis set.