Structural diversity in sodium doped water trimers

2012 | journal article. A publication with affiliation to the University of Göttingen.

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​Structural diversity in sodium doped water trimers​
Forck, R. M.; Dieterich, J. M.; Pradzynski, C. C.; Huchting, A. L.; Mata, R. A.   & Zeuch, T. ​ (2012) 
Physical Chemistry, Chemical Physics14(25) pp. 9054​-9057​.​ DOI: https://doi.org/10.1039/c2cp41066d 

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Authors
Forck, Richard M.; Dieterich, Johannes M.; Pradzynski, Christoph C.; Huchting, Anna L.; Mata, Ricardo A. ; Zeuch, Thomas 
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 similar to 3.83 eV to similar 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.
Issue Date
2012
Journal
Physical Chemistry, Chemical Physics 
ISSN
1463-9076
eISSN
1463-9084
Language
English
Sponsor
DFG [GRK782, ZE 890-1-1]

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