<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">J P Santos</style></author><author><style face="normal" font="default" size="100%">M. L. Costa</style></author><author><style face="normal" font="default" size="100%">R. I. Olariu</style></author><author><style face="normal" font="default" size="100%">F. Parente</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theoretical study of the molecular properties of benzyl azide, 2-, 3- and 4-methyl benzyl azide</style></title><secondary-title><style face="normal" font="default" size="100%">The European Physical Journal D - Atomic, Molecular and Optical Physics</style></secondary-title><short-title><style face="normal" font="default" size="100%">JPS_Articles</style></short-title></titles><dates><year><style  face="normal" font="default" size="100%">2006</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.edpsciences.org/articles/epjd/abs/2006/09/d05513/d05513.html</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">39</style></volume><pages><style face="normal" font="default" size="100%">379-384</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Ab initio and density functional calculations have been performed to study the benzyl azide, 2-, 3- and 4-methyl benzyl azides. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionisation energies were also computed. &lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;31.15.Ar - Ab initio calculations. 33.15.Bh - General molecular conformation and symmetry; stereochemistry. 33.15.Dj - Interatomic distances and angles. 33.15.Ry - Ionization potentials, electron affinities, molecular core binding energy. JPS-Ref217&lt;/p&gt;
</style></notes><custom3><style face="normal" font="default" size="100%">papers3://publication/uuid/C73F22F3-6BB2-4DB0-83AC-2D9BEA0D03BD</style></custom3><label><style face="normal" font="default" size="100%">r02553</style></label></record></records></xml>