Title | ACCURATE CALCULATION OF CORE-ELECTRON BINDING-ENERGIES BY THE DENSITY-FUNCTIONAL METHOD |
Publication Type | Journal Article |
Year of Publication | 1995 |
Authors | Chong, DP |
Journal | Chemical Physics Letters |
Volume | 232 |
Pagination | 486-490 |
Date Published | Jan |
Type of Article | Article |
ISBN Number | 0009-2614 |
Keywords | APPROXIMATION, ATOMS, BASIS-SETS, EXCHANGE-ENERGY |
Abstract | Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) of HF, H2O, N-2 and CO were computed by the deMon density-functional program with a combined functional of Becke’s exchange (B88) with Perdew’s correlation (P86). Of four different versions of the transition-state method tested, the unrestricted generalized transition-state (uGTS) model showed most promise. Two other functionals were tested but found to be inferior to the B88/P86 combination. The molecules HCN, CO2 and H2CO were added in the comparative study of basis set convergence. The best procedure found (the uGTS model using B88/P86 functional with Dunning’s cc-pV5Z basis set) was applied to other molecules. The average deviation from experiment for 20 computed CEBEs is 0.23 eV. |
URL | <Go to ISI>://A1995QE86700011 |