Reaction Dynamics Following Ionization of Ammonia Dimer Adsorbed on Ice Surface
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- Hiroto Tachikawa
- Division of Applied Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, JAPAN
書誌事項
- 公開日
- 2016-09-12
- 資源種別
- journal article
- DOI
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- 10.1021/acs.jpca.6b04699
- 公開者
- American Chemical Society (ACS)
この論文をさがす
説明
The ice surface provides an effective two-dimensional reaction field in interstellar space. However, how the ice surface affects the reaction mechanism is still unknown. In the present study, the reaction of an ammonia dimer cation adsorbed both on water ice and cluster surface was theoretically investigated using direct ab initio molecular dynamics (AIMD) combined with our own n-layered integrated molecular orbital and molecular mechanics (ONIOM) method, and the results were compared with reactions in the gas phase and on water clusters. A rapid proton transfer (PT) from NH3(+) to NH3 takes place after the ionization and the formation of intermediate complex NH2(NH4(+)) is found. The reaction rate of PT was significantly affected by the media connecting to the ammonia dimer. The time of PT was calculated to be 50 fs (in the gas phase), 38 fs (on ice), and 28-33 fs (on water clusters). The dissociation of NH2(NH4(+)) occurred on an ice surface. The reason behind the reaction acceleration on an ice surface is discussed.
収録刊行物
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- The Journal of Physical Chemistry A
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The Journal of Physical Chemistry A 120 (37), 7301-7310, 2016-09-12
American Chemical Society (ACS)