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Issue 25, 2012
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Structural diversity in sodium doped water trimers

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Abstract

The structures of sodium doped water trimers are characterized on the basis of their infrared action spectra in the OH-stretching region and a global optimization approach to identify the lowest energy minima. The most stable structure is an open ring with two contacts of terminal water molecules to the Na atom. This structure explains the dominating feature in the IR depletion spectrum around 3410 cm−1. Three additional isomer classes were found in an energy window of 12 kJ mol−1 with vertical ionization energies ranging from ∼3.83 eV to ∼4.36 eV. These structures show different hydrogen bonding and sodium coordination patterns and are identified by specific spectral features in the IR spectra. The significant abundance of closed rings with an external Na atom, resembling the undoped water trimer, suggests that for larger clusters the picture of the sodium atom being situated on the cluster surface seems adequate.

Graphical abstract: Structural diversity in sodium doped water trimers

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Publication details

The article was received on 03 Apr 2012, accepted on 08 May 2012 and first published on 29 May 2012


Article type: Communication
DOI: 10.1039/C2CP41066D
Phys. Chem. Chem. Phys., 2012,14, 9054-9057

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    Structural diversity in sodium doped water trimers

    R. M. Forck, J. M. Dieterich, C. C. Pradzynski, A. L. Huchting, R. A. Mata and T. Zeuch, Phys. Chem. Chem. Phys., 2012, 14, 9054
    DOI: 10.1039/C2CP41066D

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