Journal
CHEMICAL PHYSICS LETTERS
Volume 454, Issue 4-6, Pages 201-206Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2008.02.038
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Ab initio calculations [MP2/6-311++G(2d,2p] were used to analyze the interactions between hypohalous acids (HOX) dimers and trimers, for X equal to F, Cl, and Br. Two minima for X = F and three minima for X = Cl and Br were located on the potential energy surface of the dimers. Eight different structures have been obtained for the trimers, six of them cyclic and two open structures. The six cyclic minima for X = F present similar interaction energies, while for X = Cl and Br, those with three O-H center dot center dot center dot O interactions are the most stable ones. (c) 2008 Elsevier B. V. All rights reserved.
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