Geometry Optimization of Carbon Dioxide Clusters (CO2)n for 4 ≤ n ≤ 40

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• 作者：Hiroshi Takeuchi
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：August 21, 2008
• 年：2008
• 卷：112
• 期：33
• 页码：7492-7497
• 全文大小：315K
• 年卷期：v.112,no.33(August 21, 2008)
• ISSN：1520-5215

文摘

Geometry optimization of carbon dioxide clusters (CO₂)_n with the size of 4 ≤ n ≤ 40 is performed by a heuristic and unbiased method combined with geometrical perturbations. Comparison with the global minima reported in the literature shows that the present method reproduces the global minima for clusters with n = 6, 8, 13, 19, 28, 30, and 32 and yields new global minima for (CO₂)₂₃, (CO₂)₂₅, and (CO₂)₃₅. For the other clusters under investigation, global minima are first reported in this article. Structural features of CO₂ clusters and efficiency of the optimization method are discussed.