Incoherent Inelastic Neutron Scattering from Molecular Liquids. Study of Semiclassical Corrections

Abstract

Various forms of semiclassical corrections in the theory of incoherent inelastic neutron scattering from molecular liquids are examined. In this study, referring to liquid water, the internal molecular vibrations are treated by quantum mechanics whereas the translations-rotations are described by employing different classical or semiclassical approximations. It is shown that a fully classical molecular-dynamics simulation is not applicable to the problem.