The Jahn-Teller effect of the Ag2+ ion in aqueous solution: A hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation
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Author list: Kritayakornupong C.
Publisher: Elsevier
Publication year: 2008
Journal: Chemical Physics Letters (0009-2614)
Volume number: 455
Issue number: #
Start page: 207
End page: 212
Number of pages: 6
ISSN: 0009-2614
eISSN: 1873-4448
Languages: English-Great Britain (EN-GB)
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Abstract
A hybrid ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed for determining structural and dynamical properties of the Ag2+ ion in aqueous solution. A fast dynamical Jahn-Teller distortion of an octahedral [Ag(H2O)6]2+ complex is visible in the QM/MM simulation. Structural properties are discussed in terms of radial distribution functions, coordination numbers, and various angular distributions. The mean residence time of 7.0 ps is estimated for the ligand exchange processes in the second hydration shell of Ag2+. This value is almost identical to that observed for Cr2+, but it is slightly lower than that in the case of Cu2+. ฉ 2008 Elsevier B.V. All rights reserved.
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