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The Raman spectra of nitrogen in the mixture neon–nitrogen have been measured for neon mole fractions, xM, of 0.10, 0.65, and 0.95 at 296 K and 408 K up to the solidification pressure. It was found that the frequency increases as a function of xM. The linewidth is strongly composition dependent, with a very large value for xM=0.65. Further, it is shown that the width decreases as a function of temperature. Molecular dynamics simulations have been performed in order to calculate the linewidth and shape, using the relaxation function. The simulations are in good agreement with experiment. It is shown that the increase in linewidth in the intermediate concentration range is due to an increase of the correlation time, rather than an increase of the amplitude of modulation. In this range inhomogeneous broadening due to concentration fluctuations occur: the vibrational line shape starts to deviate from a Lorentzian curve, and gets a Gaussian component. The simulations also provide insight into the relatively la...

the journal of chemical physics

Calculation of the vibrational linewidth and line shape of Raman spectra using the relaxation function. II. Application to the mixture neon–nitrogen with inhomogeneous broadening due to concentration fluctuations