TY - JOUR
T1 - Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study
AU - Vassilev, P.D.
AU - Louwerse, M.J.
AU - Baerends, E.J.
PY - 2005
Y1 - 2005
N2 - Ab initio density functional theory molecular dynamics simulations of the solvated states of the hydroxyl radical and hydroxide ion are performed using the Becke - Lee - Yang - Parr (BLYP) exchange-correlation functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). The structures of the solvation shells of die two species are examined. It is found that the OH radical forms a relatively well-defined solvation complex with four neighboring water molecules. Three of these molecules are hydrogen bonded to the OH, while the fourth is hemibonded via a three-electron two-centered bond between the oxygen atoms of the OH and water. The activity and the diffusion mechanism of the OH radical in water is discussed in comparison with the OH
AB - Ab initio density functional theory molecular dynamics simulations of the solvated states of the hydroxyl radical and hydroxide ion are performed using the Becke - Lee - Yang - Parr (BLYP) exchange-correlation functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). The structures of the solvation shells of die two species are examined. It is found that the OH radical forms a relatively well-defined solvation complex with four neighboring water molecules. Three of these molecules are hydrogen bonded to the OH, while the fourth is hemibonded via a three-electron two-centered bond between the oxygen atoms of the OH and water. The activity and the diffusion mechanism of the OH radical in water is discussed in comparison with the OH
UR - https://www.scopus.com/pages/publications/30544449582
UR - https://www.scopus.com/inward/citedby.url?scp=30544449582&partnerID=8YFLogxK
U2 - 10.1021/jp044751p
DO - 10.1021/jp044751p
M3 - Article
SN - 1520-6106
VL - 109
SP - 23605
EP - 23610
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 49
ER -
