Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides
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D.K. Papayannis,
Agnie M. Kosmas
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Taylor & Francis
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peer reviewed
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Molecular Physics
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An effective-core-potential (ECP) methodology, augmented with extra polarization functions has been used at the MP2 level of theory to study the isomers of (IXO3) polyoxides (X=Cl, Br). The reliability of the calculations has been checked by examining the well-characterized (ClClO3) system. Consistent with the relative stability trends observed in the case of chlorine polyoxides, the calculations confirm that the I-hypercoordinated structures present high stability, especially the compounds containing five-coordinated I.
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http://www.tandfonline.com/doi/abs/10.1080/00268970410001723019#.UtOXpvu2aho
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en
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Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας