High-Level ab initio electronic structure calculations of Water Clusters (H2O)16 and (H2O)17: a new global minimum for (H2O)16
Journal Article
·
· The Journal of Physical Chemistry Letters, 1(20):3122-3127
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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- DOE Office of Science; USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1000138
- Report Number(s):
- PNNL-SA-74857; 30794; KC0301020
- Journal Information:
- The Journal of Physical Chemistry Letters, 1(20):3122-3127, Journal Name: The Journal of Physical Chemistry Letters, 1(20):3122-3127 Journal Issue: 20 Vol. 1
- Country of Publication:
- United States
- Language:
- English
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