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• W1996090909 abstract "The multiplet structure of the rotational-tunneling peaks in the inelastic neutron-scattering spectrum of lithium acetate is widely regarded as evidence of coupled pairs of CH3 quantum rotors. However, our molecular-mechanics study, which has no adjustable parameters, reveals that rotor/rotor coupling is less important than translational/rotational coupling. In order to remain at a potential-energy minimum during CH3 group reorientation the center-of-mass of this group follows an almost circular path around its time-average position. The energy levels from this dynamical model reproduce the observed tunneling-transitions reasonably well, and the predicted rectangular density distribution of the three methyl H-atoms is in good agreement with that measured by single-crystal neutron diffraction." @default.
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• W1996090909 date "1998-02-08" @default.
• W1996090909 modified "2023-09-26" @default.
• W1996090909 title "Translational/rotational coupling of the hindered CH3 quantum-rotor in lithium acetate dihydrate" @default.
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• W1996090909 doi "https://doi.org/10.1063/1.475622" @default.
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