Article ID Journal Published Year Pages File Type
5375581 Chemical Physics 2009 4 Pages PDF
Abstract
Relativistic effects in K-shell ionizations were studied using the symmetry adapted cluster-configuration interaction (SAC-CI) general-R method based on the spin-free part of the second-order Douglass-Kroll-Hess (DK2) Hamiltonian. The core-electron binding energies (CEBEs) of F, Si, P, S, and Cl atoms of several molecules were calculated. The relativistic effect in the CEBEs of the second-row atoms was 4-9 eV. The relativistic effect was mostly overestimated by the Koopmans' theorem and was reduced to the extent of 0.15-0.4 eV by including the orbital relaxation and electron correlations. The present method provides a simple and reliable computational tool for calculating the CEBEs of molecules containing heavy elements.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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