K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory

In this paper, 1s ionization energies for P- and S-containing molecules were calculated using energy-difference method by OFT. Using observed core-electron binding energies (CEBEs) as reference, we found that the Becke00x(xc) exchange-correlation functional (E-xc) is the best choice for CEBEs(P1s), with an average absolute deviation (AAD) of 0.20 eV, and that the best choice for CEBEs(S1s) is E-xc = BmTau1, with an average absolute deviation (AAD) of 0.22 eV. However, the best single functional for calculation of both P and S is E-xc =VS98, resulting in the weighted AAD of 0.43 eV. Our results are also showing that the quality of AAD changes slightly with the apparent orbital hybridization of the atom. (C) 2010 Elsevier B.V. All rights reserved.