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KMID : 1059520080520030322
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Journal of the Korean Chemical Society
2008 Volume.52 No. 3 p.322 ~ p.327
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Ab Initio Study of the Structure and Binding Energy of HOOCl-H2O Cluster
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Kim Young-Mi
Sung Eun-Mo
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Abstract
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The geometrical structure, binding energy and vibrational frequencies of HOOCl-H2O cluster were investigated with MP2/6-311G(d,p) and MP2/6-311G(2d,2p) methods. The most stable conformer is skew HOOCl-H2O cluster and the binding energy was 46~48 kJ/mol. The trans HOOCl-H2O cluster is less stable than skew form, but the binding energy is big enough to stablize the complex. The vibrational frequencies of skew and trans HOOCl-H2O cluster were calculated and compared with the spectrum of HOOCl.
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KEYWORD
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HOOCl-H2O Cluster, Binding Energy of HOOCl-H2O
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