Ionization dynamics of small water clusters: Proton transfer rate

被引：9

作者：

Tachikawa, Hiroto ^{[1
]}

Takada, Tomoya ^{[2
]}

机构：

[1] Hokkaido Univ, Grad Sch Engn, Div Appl Chem, Sapporo, Hokkaido 0608628, Japan

[2] Chitose Inst Sci & Technol, Dept Appl Chem & Biosci, Chitose 0668655, Japan

来源：

CHEMICAL PHYSICS | 2016年 / 475卷

关键词：

Ab initio molecular dynamics; Structural relaxation; OH radical; Intermediate complex; INITIO MOLECULAR-DYNAMICS; IONIZED WATER; SYNCHROTRON-RADIATION; INFRARED-SPECTRA; H-BOND; ISOMERS; CATION; PHASE; ICE;

D O I：

10.1016/j.chemphys.2016.05.024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：9 / 13

页数：5

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