The lowest-energy structures of water clusters (H2O)16 and (H2O)17 were revisited at the MP2 and CCSD(T) levels of theory. A new global minimum structure for (H2O)16 was found at the MP2 and CCSD(T) levels of theory and the effect of zero-point energy corrections on the relative stability of the low-lying minimum energy structures was assessed. For (H2O)17 the CCSD(T) calculations confirm the previously found at the MP2 level of theory "interior" arrangement (fully coordinated water molecule inside a spherical cluster) as the global minimum.
Revised: July 6, 2011 |
Published: October 21, 2010
Citation
Yoo S., E. Apra, X. Zeng, and S.S. Xantheas. 2010.High-Level ab initio electronic structure calculations of Water Clusters (H2O)16 and (H2O)17: a new global minimum for (H2O)16.The Journal of Physical Chemistry Letters 1, no. 20:3122-3127.PNNL-SA-74857.doi:10.1021/jz101245s