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On the ion-pair dissociation mechanisms in the small NaCl•(H2O)6 cluster: a perspective from reaction path search calculations
https://repo.qst.go.jp/records/49412
https://repo.qst.go.jp/records/494124217c1f5-4d85-44e6-9fbc-4d475b45fad6
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2019-01-09 | |||||
| タイトル | ||||||
| タイトル | On the ion-pair dissociation mechanisms in the small NaCl•(H2O)6 cluster: a perspective from reaction path search calculations | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Toshiyuki, Takayanagi（埼玉大学）
× Toshiyuki, Takayanagi（埼玉大学）× Taiki, Nakatomi（埼玉大学）× 米谷, 佳晃× 米谷 佳晃 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We performed reaction path search calculations for the NaCl•(H2O)6 cluster using the global reaction route mapping (GRRM) code to understand the atomic-level mechanisms of the NaCl → Na+ + Cl- ionic dissociation induced by water solvents. Low-lying minima, transition states connecting two local minima and corresponding intrinsic reaction coordinates on the potential energy surface are explored. We found that the Na-Cl distances at the transitions states for the dissociation pathways were distributed in a relatively wide range of 2.7-3.7 Å and that the Na-Cl distance at the transition state did not correlate with the commonly-used solvation coordinates. This suggests that the definition of the transition states with specific structures as well as good reaction coordinate is very difficult for the ionic dissociation process even in a small water cluster. | |||||
| 書誌情報 |
Journal of Computational Chemistry 巻 39, 発行日 2018-07 |
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| 出版者 | ||||||
| 出版者 | Wiley | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1002/jcc.25227 | |||||
