Clusters containing open-shell molecules. II: Equilibrium structures of ArnOH Van der Waals clusters (X2∏, n = 1 to 15)

Minzhong Xu; Zlatko Bačić; Jeremy M. Hutson

doi:10.1063/1.1497966

Clusters containing open-shell molecules. II: Equilibrium structures of Ar_nOH Van der Waals clusters (X²∏, n = 1 to 15)

Minzhong Xu, Zlatko Bačić, Jeremy M. Hutson

Chemistry

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

Abstract

The equilibrium and low-lying isomeric structures of Ar_nOH (X²π) clusters for n = 1 to 15 were discussed using simulated annealing calculations. It was found that in the clusters with n = 7 to 9, OH was under pentagonal pyramid formed by six Ar atoms, while the other bind to its exterior, away from OH. The analysis suggested the reconstruction of global minimum of Ar_n+1 by replacement of one Ar atom with OH.

Original language	English (US)
Pages (from-to)	4777-4786
Number of pages	10
Journal	Journal of Chemical Physics
Volume	117
Issue number	10
DOIs	https://doi.org/10.1063/1.1497966
State	Published - Sep 8 2002

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1497966

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Clusters containing open-shell molecules. II: Equilibrium structures of Ar_nOH Van der Waals clusters (X²∏, n = 1 to 15)

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