<?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%">Pinto, R. M.</style></author><author><style face="normal" font="default" size="100%">Dias, A. A.</style></author><author><style face="normal" font="default" size="100%">Coreno, M.</style></author><author><style face="normal" font="default" size="100%">de Simone, M.</style></author><author><style face="normal" font="default" size="100%">Giuliano, B. M.</style></author><author><style face="normal" font="default" size="100%">Santos, J. P.</style></author><author><style face="normal" font="default" size="100%">Costa, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ŒîSCF calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2011</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.sciencedirect.com/science/article/pii/S0009261411012371</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">516</style></volume><pages><style face="normal" font="default" size="100%">149–153</style></pages><isbn><style face="normal" font="default" size="100%">0009-2614</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n&amp;#xa0;=&amp;#xa0;1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core‚Äìelectron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the Œîself-consistent-field (ŒîSCF) approach. The C 1s and N 1s XPS spectra, obtained at 313&amp;#xa0;K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.</style></abstract></record></records></xml>