Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375581 | Chemical Physics | 2009 | 4 Pages |
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 4-9Â eV. The relativistic effect was mostly overestimated by the Koopmans' theorem and was reduced to the extent of 0.15-0.4Â 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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Masahiro Ehara, Kei Kuramoto, Hiroshi Nakatsuji,