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Communication: Covalent nature of X⋯H2
O (X = F, Cl, and Br) interactions
23. H.-J. Werner
, P. J. Knowles
, F. R. Manby
, M. Schütz et al.
, version 2010.1, a package of ab initio
, see http://www.molpro.net
39. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision B.01, Gaussian, Inc., Wallingford, CT, 2009.
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Open-shell halogen (X = F, Cl, Br) atoms form entrance-channel complexes with H2O, which play an important role in the X + H2O reactions. To understand their structures and origin of stability, we report an extensive ab initio study of such complexes and contrast them with complexes between H2O and H/O(3P). Evidence is presented to show that the interaction between a halogen atom and H2O is dominated by a weak but covalent bond, rather than dispersion and/or electrostatic interactions.
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