Interaction between OH Radical and the Water Interface
- 1 May 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 112 (21), 4826-4835
- https://doi.org/10.1021/jp710509h
Abstract
Results from a theoretical study of the interactions of a OH radical on (H2O)20, (H2O)24, and (H2O)28 clusters used as a novel model of a water droplet are presented. This work shows that there is competition between OH radicals trapped on the surface and those encapsulated inside of a water cage. This is contrary to previous findings of HO2 radical interactions with water clusters. Natural bond orbital (NBO) analysis is used to analyze the bonding feature of OH to help explain the difference in behavior between OH and HO2 radicals toward a water surface.Keywords
This publication has 43 references indexed in Scilit:
- The OH radical-H2O molecular interaction potentialThe Journal of Chemical Physics, 2006
- Hydroxyl Radical at the Air−Water InterfaceJournal of the American Chemical Society, 2004
- Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Aqueous Salt Aerosol Surfaces. A Molecular Dynamics StudyThe Journal of Physical Chemistry B, 2003
- High performance computational chemistry: An overview of NWChem a distributed parallel applicationComputer Physics Communications, 2000
- OH measurements during the First Aerosol Characterization Experiment (ACE 1): Observations and model comparisonsJournal of Geophysical Research: Solid Earth, 1998
- New insights on OH: Measurements around and in cloudsGeophysical Research Letters, 1997
- An estimate of the potential significance of heterogeneous loss to aerosols as an additional sink for hydroperoxy radicals in the troposphereAtmospheric Environment, 1997
- Photochemical modeling of hydroxyl and its relationship to other species during the Tropospheric OH Photochemistry ExperimentJournal of Geophysical Research: Solid Earth, 1997
- Heterogeneous reactions in sulfuric acid aerosols: A framework for model calculationsJournal of Geophysical Research: Solid Earth, 1994
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934