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Application of the equivalent‐core calculation to the Cl in core level on condensed SiCl 4
Author(s) -
Mota G. V. S.,
Costa F. L. P.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21101
Subject(s) - excitation , fragmentation (computing) , core (optical fiber) , chemistry , symmetry (geometry) , position (finance) , atomic physics , molecular physics , physics , quantum mechanics , mathematics , optics , geometry , economics , operating system , finance , computer science
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 SiCl 4 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