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A molecular level study of the aqueous microsolvation of acetylene |
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| Authors: | Demeter Tzeli Aristides Mavridis Sotiris S Xantheas |
| Institution: | a Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 157 10 Zografou, Athens, Greece b Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory, 906 Battelle Boulevard, P.O. Box 999, MS K8-91, Richland, WA 99352, USA |
| Abstract: | We present an analysis of the structural, energetic and spectral features associated with the different hydrogen bonded networks found in the first few acetylene–water clusters AWn (n=1–4) from first principles calculations. Contrary to the predictions of an empirical interaction potential, acetylene is incorporated into a hydrogen bonded ring when it clusters with two or three water molecules. This structural pattern changes for n=4 with the formation of a water tetramer interacting with acetylene. This structural transition from n=3 to 4 is spectroscopically manifested by a qualitative change in the appearance of the infrared spectra of the corresponding global minima. |
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