Hydrogen bonding between the water molecule and the hydroxyl radical (H[sub 2]O[center dot]HO): The global minimum

Journal Article · Tue Jun 01 04:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464492· OSTI ID:6610104

Xie, Y; Schaefer, III, H F ^[1]

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1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

[ital Ab] [ital initio] quantum mechanical self-consistent-field (SCF) and single and double excitation configuration interaction (CISD) methods have been used in a new study of hydrogen bonding between the water molecule and the hydroxyl radical. The basis sets used are double-zeta plus polarization (DZP) and triple-zeta plus double polarization (TZ2P). The two energetically low-lying minima are [sup 2][ital A][prime] and [sup 2][ital A][double prime] states, with hydrogen bonding occurring between the oxygen atom in the water molecule and the hydrogen atom in the hydroxyl radical; the [sup 2][ital A][prime] state has a slightly ([similar to]0.3 kcal/mol) lower energy. The comparable planar [ital C][sub 2[ital v]] symmetry structure lies [lt]0.1 kcal/mol higher in energy. The hydrogen bond distance H...O of the [sup 2][ital A][prime] is [similar to]1.94 A, which is close to that of the water dimer. The ground state dissociation energy is 5.6 kcal/mol, which is larger than that of the water dimer. The predicted infrared spectra for these structures are also reported.

• DOE Contract Number: FG09-87ER13811
• OSTI ID: 6610104
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:11; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL BONDS
CONFIGURATION INTERACTION
DISSOCIATION ENERGY
ELEMENTS
ENERGY
ENERGY LEVELS
GROUND STATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROXYL RADICALS
MECHANICS
NONMETALS
OXYGEN COMPOUNDS
QUANTUM MECHANICS
RADICALS
WATER