@article {1191,
title = {Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms},
journal = {International Journal of Quantum Chemistry},
volume = {104},
number = {4},
year = {2005},
note = {ISI Document Delivery No.: 948JFTimes Cited: 4Cited Reference Count: 468th European Workshop on Quantum Systems in Chemistry and Physics (QSCP 8)AUG 30-SEP 04, 2003Spetses Isl, GREECE},
month = {Sep},
pages = {397-410},
type = {Proceedings Paper},
abstract = {On the basis of numerical, ab initio Delta DF and Delta HF computations of 1s-core, 2s-core, and 2p-core ionization energies of atoms, from Li through Xe, an allometric empirical formula that was proposed for evaluating relativistic corrections (including QED effects) to nonrelativistic values is assessed for homogeneous sets of elements in the periodic table. The two coefficients involved in this formula are precisely determined for 1s-core ionization in the sets of atoms Be-Ne, Mg-Ar, Zn-Kr, and Cd-Xe; 2s-core ionization in the sets of atoms Mg-Ar, Zn-Kr, and Cd-Xe; and 2p-core ionization in the set Mg-Ar. It is shown that the medium relative error on the results obtained using this formula, with respect to those directly computed, decreases from a few percent to a few hundredths of 1\% when the depth of the ionized level increases. This formula could be used to include relativistic (and QED) corrections to results yielded by simpler, nonrelativistic calculations on complex molecules involving heavy atoms. (c) 2005 Wiley Periodicals, Inc.},
keywords = {1S, 2p core ionizations, 2S, allometric fits, and QED, contributions, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, HOLE STATES, relativistic, relaxation, SPECTRA, spin-orbit},
isbn = {0020-7608},
url = {://000230711300003},
author = {Maruani, J. and Kuleff, A. I. and Chong, D. P. and Bonnelle, C.}
}