Abstract
An interaction potential previously developed for the acetylene–polyyne dimer was used to explore the interaction potential surfaces for clusters containing a diacetylene molecule and two or more acetylene molecules. Ab initio calculations were performed on the smallest clusters in order to assess the energetic and structural features predicted by the model potential. The preferred arrangements of the monomers in the clusters maximize the favorable quadrupole–quadrupole interactions between the monomers.
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Acknowledgments.
This work was supported, in part, by a grant from the Physical Chemistry Program of the National Science Foundation (CHE-0131932).
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Chenoweth, K., Dykstra, C. Diacetylene's weak bonding to acetylene clusters. Theor Chem Acc 110, 100–104 (2003). https://doi.org/10.1007/s00214-003-0458-y
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DOI: https://doi.org/10.1007/s00214-003-0458-y