On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)(n)
文献类型：期刊论文
| 作者 | Yang, Jianpeng2; Kong, Xiangtao1; Jiang, Ling1 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2018-02-14 |
| 卷号 | 501页码:1-7 |
| ISSN号 | 0301-0104 |
| 关键词 | Hydronium Carbon Dioxide Solvation Infrared Photodissociation Spectroscopy Quantum Chemical Calculation |
| DOI | 10.1016/j.chemphys.2017.11.015 |
| 文献子类 | Article |
| 英文摘要 | Hydronium (H3O+) is the smallest member of protonated water. In this work, we use quantum chemical calculations to explore the solvation of H3O+ by adding one CO2 molecule at a time. The effect of stepwise solvation on infrared spectroscopy, structure, and energetics has been systematically studied. It has been found that the first solvation shell of H3O+ is completed at n = 6. Besides the hydrogen-bond interaction, the C-CO2-O-CO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from H3O+ onto CO2 with the formation of the OCOH+ moiety is not observed in the early stage of solvation process. Calculated IR spectra suggest that vibrational frequencies of H-bonded O-H stretching would afford a sensitive probe for exploring the early stage solvation of hydronium by carbon dioxide. IR spectra for the ( H3O+)( CO2)(n) (n = 1-7) clusters could be measured by the infrared photodissociation spectroscopic technique and thus provide a vivid physical picture about how carbon dioxide solvates the hydronium. (C) 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; PROTONATED WATER CLUSTERS ; PHOTODISSOCIATION SPECTROSCOPY ; VIBRATIONAL SPECTROSCOPY ; HYDRATED PROTON ; IONS ; SPECTRA ; COMPLEXES ; ANIONS ; SIMULATIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000426452900001 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168782]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Yang, Jianpeng; Jiang, Ling |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Collaborat Innovat Ctr Chem Energy & Mat, Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China 2.Xinyang Normal Univ, Coll Chem & Chem Engn, Xinyang 464000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Jianpeng,Kong, Xiangtao,Jiang, Ling. On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)(n)[J]. CHEMICAL PHYSICS,2018,501:1-7. |
| APA | Yang, Jianpeng,Kong, Xiangtao,&Jiang, Ling.(2018).On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)(n).CHEMICAL PHYSICS,501,1-7. |
| MLA | Yang, Jianpeng,et al."On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)(n)".CHEMICAL PHYSICS 501(2018):1-7. |
入库方式： OAI收割
来源：大连化学物理研究所
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