|
Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >
The structural investigation on small methane clusters described by two different potentials
| Title: | The structural investigation on small methane clusters described by two different potentials |
| Authors: | Takeuchi, Hiroshi Browse this author |
| Keywords: | global minimum | | local structure | | OPLS potential | | Morse potential | | growth sequence | | potential energy surface |
| Issue Date: | 2012 |
| Journal Title: | Computational and Theoretical Chemistry |
| Volume: | 986 |
| Start Page: | 48 |
| End Page: | 56 |
| Publisher DOI: | 10.1016/j.comptc.2012.02.010 |
| Abstract: | Structures of molecular clusters have not been well elucidated. In the present study, a fundamental cluster (CH4)n (n ≤ 40) was theoretically investigated with two potentials; one is a well-known potential called OPLS and the other is a Morse potential obtained from ab initio calculations of the methane dimer. The global minima of methane clusters were searched with the heuristic method combined with geometrical perturbations. The local structure analysis of the global-minimum geometries of the clusters shows that they contain spherical geometries where twelve to sixteen molecules surround a molecule. The structural growth sequences of the OPLS and Morse-potential-based clusters were examined with rotational constants of them and core structures formed by interior molecules. The global-minimum geometries of most of the OPLS clusters with n ≤ 30 are similar to those of the corresponding Morse-potential-based clusters. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/48677 |
| 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)
|
Submitter: 竹内 浩
|
