ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET - IV - APPLICATION TO ISOMERS OF C3H6O, C3H3NO, AND C6H6

The unrestricted generalized transition-state model using a gradient-c orrected density functional was shown in previous papers to be a relia ble procedure for calculating core-electron binding energies. Relativi stic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polariz ed valence triple-zeta basis performs as well as the much larger cc-pV 5Z basis set. This procedure is followed in the present study of the k nown isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]