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Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25)
| Title: | Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25) |
| Authors: | Takeuchi, Hiroshi Browse this author |
| Keywords: | ethylene cluster | | optimal geometry | | Morse potential | | structural evolution |
| Issue Date: | 1-Sep-2011 |
| Journal Title: | Computational and Theoretical Chemistry |
| Volume: | 970 |
| Issue: | 1-3 |
| Start Page: | 48 |
| End Page: | 53 |
| Publisher DOI: | 10.1016/j.comptc.2011.05.025 |
| Abstract: | 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. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/45767 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 竹内 浩
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