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

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

165 Citations (Scopus)

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. © 2010 American Chemical Society.

Original language	English
Pages (from-to)	3122-3127
Journal	Journal of Physical Chemistry Letters
Volume	1
Issue number	20
DOIs	https://doi.org/10.1021/jz101245s
Publication status	Published - 21 Oct 2010
Externally published	Yes

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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. {\textcopyright} 2010 American Chemical Society.",

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High-level Ab initio electronic structure calculations of water clusters (H₂O)₁₆ and (H₂O)₁₇: A new global minimum for (H₂O)₁₆. / Yoo, Soohaeng; Aprà, Edoardo; Zeng, Xiao Cheng et al.
In: Journal of Physical Chemistry Letters, Vol. 1, No. 20, 21.10.2010, p. 3122-3127.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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AU - Zeng, Xiao Cheng

AU - Xantheas, Sotiris S.

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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. © 2010 American Chemical Society.

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