High-level Ab initio electronic structure calculations of water clusters (H2O)16 and (H2O)17: A new global minimum for (H2O)16

Soohaeng Yoo; Edoardo Aprà; Xiao Cheng Zeng; Sotiris S. Xantheas

doi:10.1021/jz101245s

High-level Ab initio electronic structure calculations of water clusters (H₂O)₁₆ and (H₂O)₁₇: A new global minimum for (H₂O)₁₆

Soohaeng Yoo, Edoardo Aprà, Xiao Cheng Zeng, Sotiris S. Xantheas

Chemistry

Research output: Contribution to journal › Article › peer-review

122 Scopus citations

Abstract

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 (H ₂O)₁₆ was found at both 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 (H ₂O)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.

Original language	English (US)
Pages (from-to)	3122-3127
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	1
Issue number	20
DOIs	https://doi.org/10.1021/jz101245s
State	Published - Oct 21 2010

ASJC Scopus subject areas

Materials Science(all)
Physical and Theoretical Chemistry

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abstract = "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 (H 2O)16 was found at both 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 (H 2O)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.",

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AB - 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 (H 2O)16 was found at both 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 (H 2O)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.

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