Chemical Physics Letters, Vol.519-20, 40-44, 2012
Experimental and theoretical investigation of the parabanic acid molecule following VUV excitation and photodissociation
Photodissociation experiments have been performed for the parabanic acid (C(3)H(2)N(2)O(3)) molecule in vapor phase using time-of-flight mass spectrometry and synchrotron radiation in the VUV photon energy range. Electron ion coincidence (PEPICO) spectra and partial ion yields have been recorded as a function of the photon energy covering the 11-21 eV valence range region. The resulting photoionization products as well as proposed fragmentation pathways leading to those species are presented and discussed. Electronic structure computations for the neutral and ionic species were also carried out at the B3LYP/aug-cc-pVTZ level of theory. (C) 2011 Elsevier B.V. All rights reserved.