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Ab initio EPR study of S − 3 and Se − 3 defects in alkali halides
Author(s) -
Stevens F.,
Vrielinck H.,
Callens F.,
Pauwels E.,
Van Speybroeck V.,
Waroquier M.
Publication year - 2004
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.20389
Subject(s) - alkali metal , halide , electron paramagnetic resonance , chemistry , hyperfine structure , impurity , quadrupole , ab initio , ion , lattice (music) , electron nuclear double resonance , molecular physics , nuclear magnetic resonance , atomic physics , inorganic chemistry , physics , organic chemistry , acoustics
Calculations using density functional theory are performed to study the electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) properties of S − 3and Se − 3impurities in alkali halide lattices. Cluster in vacuo models are used to describe the defect and the lattice surroundings. The trivacancy defect model proposed in the literature is able to reproduce both the experimental principal values and directions of the g tensor for S − 3and Se − 3defects doped in alkali halides. The alternative monovacancy model gives rise to important discrepancies with experiment and can be discarded. For the KCl lattice, the hyperfine tensors of the S − 3and Se − 3molecular ions also agree well with the available experimental data, giving further evidence to the trivacancy model. In addition, for NaCl:S − 3and KCl:S − 3computational results for the 23 Na and 35 Cl superhyperfine and quadrupole tensors are compared with experimental ENDOR parameters. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005