Application of the equivalent-core calculation to the Cl in core level on condensed SiCl₄

Utilization of the equivalent core may be of great help in the determination of excitation energies for condensed systems. This method presents a small difference in the excitation potential in relation to the experimental values, thus, enabling a better symmetry assignment for the excitations involved in the process. With the help of (Z+1)-core model, we estimated the absorption position and the symmetry for the discrete core-excitation state of the Cl K edge on SiCl₄ and were able to understand the process of selective fragmentation for condensed systems with good calculation approximation. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006