Vibrational spectral diffusion in supercritical deuterated ammonia from first principles simulations: Roles of hydrogen bonds, free ND modes and inertial rotation of ammonia molecules
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DOI: 10.1016/j.molliq.2018.08.089
Abstract: Abstract We have presented a first principles study of the vibrational spectral diffusion and related dynamical and structural properties of supercritical ammonia at two different densities by means of ab initio molecular dynamics and time… read more here.
Keywords: bonds free; ammonia molecules; hydrogen bonds; spectral diffusion ... See more keywords