期刊
CHEMICAL PHYSICS
卷 475, 期 -, 页码 9-13出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2016.05.024
关键词
Ab initio molecular dynamics; Structural relaxation; OH radical; Intermediate complex
资金
- JSPS KAKENHI [15K05371]
- MEXT KAKENHI [25108004]
- Grants-in-Aid for Scientific Research [25108004, 15K05371] Funding Source: KAKEN
The surfaces of icy planets and comets are composed of frozen water (H2O), carbon dioxide (CO2), and methane (CH4). These surfaces are irradiated by solar wind and cosmic rays from the interstellar space and they cause ionization of surface molecules. In this report, the effects of ionization of cold water clusters have been investigated using a direct ab initio molecular dynamics (AIMD) method to elucidate the rate of proton transfer (PT) in cations of small water clusters (H2O)(n) (n = 2-7). After ionization of the water clusters, PT occurred in all the cluster cations, and dissociation of the OH radical occurred for n = 4-7. The time of PT decreased with increasing the cluster size at n = 2-5 and reached a limiting value at n = 6 and 7. The mechanism of the PT process in ionized water clusters was discussed based on the theoretical results. (C) 2016 Elsevier B.V. All rights reserved.
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