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DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE

TitleDENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE
Publication TypeJournal Article
Year of Publication2013
AuthorsChong, DP
JournalJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume12
Pagination1250096
Date PublishedFEB
ISSN0219-6336
Abstract

The molecule 5-methyltetrazole (5MTZ) can exist in two taumeric forms. The vertical ionization energies (VIEs) of both valence and core electrons of both the tautomers are calculated with our established DFT procedures and compared with available experimental data. For the 2H-tautomer, the average absolute deviations (AADs) for the outer-valence VIEs and core-electron binding energies (CEBEs) from experiment are below 0.1 eV, while the AAD for the inner-valence VIEs is much larger at 0.4 eV. For the 1H-tautomer, no observed valence VIEs have been reported and the AAD for the calculated CEBEs is 0.2 eV. The assignment of the experimental core-electron ionization spectrum is confirmed, but our results suggest a slight modification of the assignment of the UV photoelectron spectrum of the 2H-tautomer.

DOI10.1142/S0219633612500964