Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25)

Takeuchi, Hiroshi

Computational and Theoretical Chemistry, 2011, 970(1-3), 48-53

Permalink : https://hdl.handle.net/2115/45767

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アクセス権	open access
URI	https://hdl.handle.net/2115/45767
タイトル	Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25)
著者	著者名 Takeuchi, Hiroshi
言語	英語
キーワード	ethylene cluster
	optimal geometry
	Morse potential
	structural evolution
発行日	2011-09-01
収録物名	Computational and Theoretical Chemistry
巻(号)	970(1-3)
ページ	48-53
抄録	Geometries of ethylene clusters (C2H4)n in the range of n ≤ 25 are optimized with the intermolecular potential based on the ab initio calculations of the dimer. The heuristic method combined with geometrical perturbations is used for geometry optimization. Ethylene clusters do not take the icosahedral motif characteristic of some van der Waals molecular clusters. The structural evolution of ethylene clusters is complicated in contrast with that of acetylene clusters. The anisotropy of intermolecular potential is considered to be an important factor determining the structures of ethylene clusters.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	2210-271X
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.comptc.2011.05.025