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A theoretical investigation on optimal structures of ethane clusters (C 2 H 6 ) n with n ≤ 25 and their building‐up principle
Author(s) -
Takeuchi Hiroshi
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21715
Subject(s) - computer science , computational chemistry , chemistry
Geometry optimization of ethane clusters (C 2 H 6 ) n in the range of n ≤ 25 is carried out with a Morse potential. A heuristic method based on perturbations of geometries is used to locate global minima of the clusters. The following perturbations are carried out: (1) the molecule or group with the highest energy is moved to the interior of a cluster, (2) it is moved to stable positions on the surface of a cluster, and (3) orientations of one and two molecules are randomly modified. The geometry obtained after each perturbation is optimized by a quasi‐Newton method. The global minimum of the dimer is consistent with that previously reported. The putative global minima of the clusters with 3 ≤ n ≤ 25 are first proposed and their building‐up principle is discussed. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011