Structural and relative stability studies of IOOX peroxides (X = Cl, Br, I) and their isomers (Journal article)

Melissas, V. S./ Papayannis, D. K./ Kosmas, A. M.

Two different effective-core-potential methodologies, augmented with extra polarization functions are used at the MP2 level of theory to investigate the isomers of I-containing peroxides of the type XOOI, XIO2, IXO2, XOIO and IOXO (X = Cl, Br, I). The reliability of the results is checked against the all-electron calculations of Misra and Marshall [J. Phys. Chem. A, 102 (1998) 9056] for the IOOI family. Contrary to what has been well established for the chlorine and bromine analogs, the present study confirms the interesting observation that the I-containing peroxide isomers, XOOI, are not the most stable structures in each subfamily. (C) 2003 Elsevier Science B.V. All rights reserved.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
Keywords: iodine peroxides,effective-core-potential,polarization functions,effective core potentials,absorption cross-sections,ab-initio,vibrational-spectra,molecular calculations,self-reaction,ozone depletion,kinetics,iodine,abinitio
ISSN: 0166-1280
Link: <Go to ISI>://000183065100029
Publisher: Elsevier
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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