Vapor phase tin diiodide: its structure and thermodynamics,a computational study |
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| Authors: | Zita Neizer Zoltán Varga Gábor Jancsó Magdolna Hargittai |
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| Institution: | (1) Materials Structure and Modeling Research Group of the Hungarian Academy of Sciences, Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, P.O. Box 91, Budapest, H-1521, Hungary;(2) KFKI Atomic Energy Research Institute, POB 49, Budapest, H-1525, Hungary |
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| Abstract: | The molecular structure and vibrational characteristics of monomeric and dimeric tin diiodide, SnI2 and Sn2I4, were determined by high-level computational methods. For the dimer molecule two low-energy geometries were found, one with
C
s and the other with C
2v symmetry, the former with somewhat lower energy; their relative energy is strongly dependent on the computational method.
Thermodynamic functions for both species and their dimerization reaction were calculated based on the computed structures.
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| Keywords: | Tin diiodide Monomers Dimers Group 14 dihalides Molecular structure Thermodynamic properties |
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