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
Dp. Chong et Ch. Hu, 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 Journal of chemical physics, 108(21), 1998, pp. 8950-8956
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]