@article {2903,
	title = {Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations},
	journal = {J. Electron. Spectrosc. Related Phenomena},
	volume = {185},
	year = {2012},
	note = {<p>JPS-Ref54</p>
},
	pages = {13-17},
	abstract = {<p>The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field ({\OE}{\^\i}SCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.</p>
},
	url = {http://www.sciencedirect.com/science/article/pii/S0368204811001356},
	author = {R. M. Pinto and A. A. Dias and M. Coreano and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa}
}
