Novel Method for Geometry Optimization of Molecular Clusters: Application to Benzene Clusters

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• 作者：Hiroshi Takeuchi
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2007
• 出版时间：January 2007
• 年：2007
• 卷：47
• 期：1
• 页码：104 - 109
• 全文大小：159K
• 年卷期：v.47,no.1(January 2007)
• ISSN：1549-960X

文摘

A heuristic and unbiased method for searching optimal geometries of clusters of nonspherical moleculeswas constructed from the algorithm recently proposed for Lennard-Jones atomic clusters. In the method,global minima are searched by using three operators, interior, surface, and orientation operators. The firstoperator gives a perturbation on a cluster configuration by moving molecules near the center of mass of acluster, and the second one modifies a cluster configuration by moving molecules to the most stable positionson the surface of a cluster. The moved molecules are selected by employing a contribution of the moleculesto the potential energy of a cluster. The third operator randomly changes the orientations of all molecules.The proposed method was applied to benzene clusters. It was possible to find new global minima for (C₆H₆)₁₁,(C₆H₆)₁₄, and (C₆H₆)₁₅. Global minima for (C₆H₆)₁₆ to (C₆H₆)₃₀ are first reported in this article.