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Investigation of Mössbauer parameters for a set of iodine compounds using gradient‐corrected density functional theory
Author(s) -
Eriksson Leif A.,
Malkina Olga L.,
Malkin Vladimir G.,
Salahub Dennis R.
Publication year - 1997
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/(sici)1097-461x(1997)63:2<575::aid-qua27>3.0.co;2-5
Subject(s) - chemistry , density functional theory , gaussian , quadrupole , formalism (music) , mössbauer spectroscopy , computational chemistry , iodine , quadrupole splitting , dipole , atomic orbital , hybrid functional , molecular physics , atomic physics , physics , quantum mechanics , crystallography , organic chemistry , art , musical , visual arts , electron
In the present work we show the first application of density functional theory (DFT) with gradient‐corrected exchange‐correction functionals within the linear combination of Gaussian‐type orbitals (LCGTO) formalism to the calculation of isomer shifts and quadrupole couplings for a large and varied set of iodine compounds: I 2 , ICl, IBr, ICN, HI, KI, CH 3 I, CH 2 I 2 , CHI 3 , CI 4 , SiI 4 , GeI 4 , and SnI 4 . The results are compared with experimental data from Mössbauer spectroscopy. The overall agreement with experiment is most satisfactory, with the exception of the highly dipolar systems ICl, IBr, and ICN. For these systems it is believed that the free molecule assumption of the calculations is not an entirely valid model of the crystalline environment of the experiments. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 575–583, 1997