Computer simulation study of inelastic neutron scattering from liquid water

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Abstract
A computer simulation study is presented to examine the incoherent inelastic neutron scattering from liquid water. A mixed quantum-classical method is employed: the quantum-mechanical vibrational degrees of freedom are treated analytically, whereas the rotational-translational degrees of freedom are studied by a classical molecular dynamics simulation. The spectral effects of vibrational relaxation mechanisms are explicitly accounted for. The results are in good agreement with experiments. The limitations of a purely classical description are discussed.