@article {6440,
	title = {First-principles prediction of the Raman shifts in parahydrogen clusters},
	journal = {Journal of Chemical Physics},
	volume = {141},
	year = {2014},
	pages = {014310},
	abstract = {<p>We report a first-principles prediction of the Raman shifts of parahydrogen (<i>p</i>H<sub>2</sub>)\&nbsp;clusters\&nbsp;of sizes\&nbsp;<i>N</i>\&nbsp;= 4{\textendash}19 and 33, based on path integral\&nbsp;ground-statesimulations with an\&nbsp;<i>ab initio</i>\&nbsp;potential energy surface.\&nbsp;The Raman shifts are calculated, using perturbation theory, as the average of the difference-potential energy\&nbsp;surface\&nbsp;between the\&nbsp;potential energy surfaces\&nbsp;for vibrationally excited and\&nbsp;ground-state\&nbsp;parahydrogen\&nbsp;monomers.\&nbsp;The radial distribution of the\&nbsp;clusters\&nbsp;is used as a weight function in this average. Very good overall agreement with experiment [G. Tejeda, J. M. Fern{\'a}ndez, S. Montero, D. Blume, and J. P. Toennies,\&nbsp;Phys. Rev. Lett.\&nbsp;<b>92</b>, 223401 (2004)] is achieved for\&nbsp;<i>p</i>(H<sub>2</sub>)<sub>2-8,13,33</sub>. A number of different pair potentials are employed for the calculation of the radial\&nbsp;distribution functions.\&nbsp;We find that the Raman shifts are sensitive to slight variations in the radial\&nbsp;distribution functions.</p>},
	author = {Nabil Faruk and Matthew Schmidt and Hui Li and Robert J. Le Roy and Pierre-Nicholas Roy}
}