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Global minimum geometries of acetylene clusters (HCCH) n with n ≤ 55 obtained by a heuristic method combined with geometrical perturbations
Author(s) -
Takeuchi Hiroshi
Publication year - 2010
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.21457
Subject(s) - acetylene , geometry , cluster (spacecraft) , coulomb , intermolecular force , heuristic , range (aeronautics) , chemistry , physics , molecular physics , mathematics , computational chemistry , combinatorics , materials science , quantum mechanics , computer science , molecule , mathematical optimization , organic chemistry , composite material , programming language , electron
Geometry optimization of acetylene clusters (HCCH) n in the range of n ≤ 55 was carried out with a recently proposed intermolecular potential consisting of Morse potentials, damped dispersion terms, and damped Coulomb terms. The heuristic method developed by the present author was used in the optimization: optimal geometries were searched by using geometry perturbations and subsequent local optimizations. The calculations were repeated until the global minimum was found for each cluster at least three times. The obtained results were analyzed to examine structural evolution of the clusters. The geometries of the clusters with n ≥ 25 were similar to the geometry in the cubic crystal of acetylene whereas smaller clusters take icosahedron‐based geometries. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010