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KMID : 1059520090530050512
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Journal of the Korean Chemical Society
2009 Volume.53 No. 5 p.512 ~ p.520
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DFT Study for the Thermodynamic Stability and Binding Energetics of SnOn, SnO2n, SnO3n (n = 1∼4)
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Kim Si-Jo
Kim Seung-Joon
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Abstract
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The theoretical calculations for SnOn, SnO2n, SnO3n (n = 1∼4) have been considered at the B3LYP level of theory with various basis sets. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. The binding energies due to increasing of SO, SO2, SO3 monomers are calculated at the MP2/6-311G** level of theory. For SnOn (n = 1∼4), the binding energy difference is about 20∼25 kcal/mol by adding SO monomer. For SnO2n and SnO3n (n = 1∼4), the binding energy differences are relatively small by comparing to SnOn.
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KEYWORD
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SnOn, SnO2n, SnO3n, DFT, HDEM, Binding energy
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