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The structures of ozone and radicals in aqueous solution from combined quantum/classical molecular dynamics simulations
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10.1063/1.2198818
/content/aip/journal/jcp/124/19/10.1063/1.2198818
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/19/10.1063/1.2198818

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions from the MD simulation of ozone and radicals in aqueous solution. and represent hydrogen and oxygen atoms of solvent water molecules. The position of the maxima for RDFs are 1.53, 1.50, and for HO, , and , respectively. RDF curves for interactions display broader peaks with maxima at roughly .

Image of FIG. 2.
FIG. 2.

Computed bond lengths, bond angles, dihedral angles , and dipole moments in gas phase (plain) and aqueous solution (italics) for ozone and radicals. Computed values in solution correspond to time averages. In the case, the trans conformation is preferred in solution but cis/trans interconversion is fast and the reported averages account for this fact. Available experimental data are summarized in Table I.

Image of FIG. 3.
FIG. 3.

Time fluctuations of the dipole moment of ozone and radicals in liquid water during the first of the simulation. Conformational changes in account for remarkably large oscillations in dipole moment for this radical.

Image of FIG. 4.
FIG. 4.

Time fluctuations of interatomic distances and dihedral angle (in absolute value) for the radical in liquid water during the first of the simulation. Note the trans-cis-trans conformational changes at and the remarkably large oscillations of the bond.

Image of FIG. 5.
FIG. 5.

Probability distribution of the dihedral angle for the solvated radical obtained from the MD simulation. The trans conformation is considerably favored due to its larger polarity.

Tables

Generic image for table
Table I.

Experimental geometry and dipole moments for ozone and radicals in gas phase. Atom numbering is defined in Fig. 1. The experimental determination of parameters is consistent with a trans conformation. For comparison, one should note that the O–O distance in is , whereas in it is .

Generic image for table
Table II.

Mulliken net atomic charges (atomic units) computed in gas phase and aqueous solution for ozone and radicals. Computed values in solution correspond to time averages. Atom numbering is defined in Fig. 1.

Generic image for table
Table III.

Average solute-solvent interaction energies from the molecular dynamics simulation .

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/content/aip/journal/jcp/124/19/10.1063/1.2198818
2006-05-16
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The structures of ozone and HOx radicals in aqueous solution from combined quantum/classical molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/19/10.1063/1.2198818
10.1063/1.2198818
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