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• W2801357076 abstract "This chapter presents the methodology for the quantum five-dimensional (5D) calculations of the translation-rotation (TR) eigenstates of H2@C60, and the TR energy level structure that emerged from these calculations and a perturbation-theory (PT) treatment. It also presents the methodology for the quantum six-dimensional (6D) calculations of the TR eigenstates of H2O@C60 and the resulting TR energy level structure. A comprehensive description of the dynamical behavior of H2O in C60, especially the characterization of its translational excitations and their coupling to the quantized H2O rotations, which eluded experiments, had to await the rigorous quantum 6D calculations of the TR eigenstates of H2O@C60. Combined high-level theoretical and spectroscopic investigations of H2@C60 and H2O@C60 have resulted in deep understanding and quantitative description of the intricate quantum TR dynamics of the guest molecules arising from their confinement inside a nanocavity of high symmetry." @default.
• W2801357076 created "2018-05-17" @default.
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• W2801357076 date "2018-05-08" @default.
• W2801357076 modified "2023-10-18" @default.
• W2801357076 title "Coupled Translation–Rotation Dynamics of <scp> H ₂ </scp> and <scp> H ₂ O </scp> Inside <scp> C ₆₀ </scp> : Rigorous Quantum Treatment" @default.
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• W2801357076 doi "https://doi.org/10.1002/9781119374978.ch7" @default.
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