The quantum translation-rotation dynamics of D2O molecules encapsulated inside C60; isotope effects of deuterium substitution
In this proposal we propose investigating the translation-rotation dynamics of water molecules encapsulated inside C60 fullerene cages. In this IN4 investigation, the emphasis will be on using isotopic substitution of 1H with 2H as a tool to assist in the identification of the translational modes which are currently inconclusively assigned in the INS spectrum of H2O@C60. Furthermore, with characteristic shifts in energy accompanying the change in hydrogen mass, this study on D2O@C60 will facilitate a complete understanding of the potential energy surface that describes the interaction of the water molecule with its cage. With its low background and high neutron flux, IN4 is the ideal spectrometer for this first INS investigation of a fully deuterated quantum rotor inside C60.
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HORSEWILL Anthony J.; JOHNSON Mark Robert; LEVITT Malcolm; MAMONE Salvatore; ROLS Stephane and Richard J. Whitby. (2016). The quantum translation-rotation dynamics of D2O molecules encapsulated inside C60; isotope effects of deuterium substitution. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-05-446
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