Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO

The core-electron binding energies of six isomers of C3H6O2 and four isomer s of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoe lectron spectra (XPS) of isomers and support the use of electron spectrosco py complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley & Sons, Inc.