<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Nabil Faruk</style></author><author><style face="normal" font="default" size="100%">Matthew Schmidt</style></author><author><style face="normal" font="default" size="100%">Hui Li</style></author><author><style face="normal" font="default" size="100%">Robert J. Le Roy</style></author><author><style face="normal" font="default" size="100%">Pierre-Nicholas Roy</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles prediction of the Raman shifts in parahydrogen clusters</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2014</style></year></dates><volume><style face="normal" font="default" size="100%">141</style></volume><pages><style face="normal" font="default" size="100%">014310</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We report a first-principles prediction of the Raman shifts of parahydrogen (&lt;i&gt;p&lt;/i&gt;H&lt;sub&gt;2&lt;/sub&gt;)&amp;nbsp;clusters&amp;nbsp;of sizes&amp;nbsp;&lt;i&gt;N&lt;/i&gt;&amp;nbsp;= 4–19 and 33, based on path integral&amp;nbsp;ground-statesimulations with an&amp;nbsp;&lt;i&gt;ab initio&lt;/i&gt;&amp;nbsp;potential energy surface.&amp;nbsp;The Raman shifts are calculated, using perturbation theory, as the average of the difference-potential energy&amp;nbsp;surface&amp;nbsp;between the&amp;nbsp;potential energy surfaces&amp;nbsp;for vibrationally excited and&amp;nbsp;ground-state&amp;nbsp;parahydrogen&amp;nbsp;monomers.&amp;nbsp;The radial distribution of the&amp;nbsp;clusters&amp;nbsp;is used as a weight function in this average. Very good overall agreement with experiment [G. Tejeda, J. M. Fernández, S. Montero, D. Blume, and J. P. Toennies,&amp;nbsp;Phys. Rev. Lett.&amp;nbsp;&lt;b&gt;92&lt;/b&gt;, 223401 (2004)] is achieved for&amp;nbsp;&lt;i&gt;p&lt;/i&gt;(H&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2−8,13,33&lt;/sub&gt;. A number of different pair potentials are employed for the calculation of the radial&amp;nbsp;distribution functions.&amp;nbsp;We find that the Raman shifts are sensitive to slight variations in the radial&amp;nbsp;distribution functions.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue></record></records></xml>