title: Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions.
abstract: 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((3)P). 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.
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Jun
authors: J
authors: Li
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Yongle
authors: Y
authors: Li
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Hua
authors: H
authors: Guo
mesh_terms: D004583:Electrons; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions; D011789:Quantum Theory; D055672:Static Electricity; D014867:Water / Q000737:chemistry*
chemical_list: D006219:Halogens; D007477:Ions; D014867:Water