Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides

 
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2004 (EN)
Structural and relative stability studies of (IClO3) and (IBrO3) polyoxides (EN)

D.K. Papayannis, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
D.K. Papayannis, (EN)

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. (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Molecular Physics (EN)

English

2004


Taylor & Francis (EN)



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