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http://dx.doi.org/10.5012/jkcs.2008.52.3.322

Ab Initio Study of the Structure and Binding Energy of HOOCl-H2O Cluster  

Kim, Young-Mi (Department of Science Education, Chungbuk National University)
Sung, Eun-Mo (Department of Science Education, Chungbuk National University)
Publication Information
Journal of the Korean Chemical Society / v.52, no.3, 2008 , pp. 322-327 More about this Journal
Abstract
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 46~48kJ/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.
Keywords
HOOCl-H2O Cluster; Binding Energy of HOOCl-H2O
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