@article {91,
	title = {Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and {\OE}{\^\i}SCF calculations},
	journal = {Chemical Physics Letters},
	volume = {516},
	year = {2011},
	pages = {149{\textendash}153},
	abstract = {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\&$\#$xa0;=\&$\#$xa0;1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core{\quotesinglbase}{\"A}{\`\i}electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the {\OE}{\^\i}self-consistent-field ({\OE}{\^\i}SCF) approach. The C 1s and N 1s XPS spectra, obtained at 313\&$\#$xa0;K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.},
	isbn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261411012371},
	author = {Pinto, R. M. and Dias, A. A. and Coreno, M. and de Simone, M. and Giuliano, B. M. and Santos, J. P. and Costa, M. L.}
}
