DICP OpenIR
On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)(n)
Yang, Jianpeng1; Kong, Xiangtao2; Jiang, Ling2
KeywordHydronium Carbon Dioxide Solvation Infrared Photodissociation Spectroscopy Quantum Chemical Calculation
Source PublicationCHEMICAL PHYSICS
2018-02-14
ISSN0301-0104
DOI10.1016/j.chemphys.2017.11.015
Volume501Pages:1-7
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordINITIO MOLECULAR-DYNAMICS ; PROTONATED WATER CLUSTERS ; PHOTODISSOCIATION SPECTROSCOPY ; VIBRATIONAL SPECTROSCOPY ; HYDRATED PROTON ; IONS ; SPECTRA ; COMPLEXES ; ANIONS ; SIMULATIONS
AbstractHydronium (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.
Language英语
WOS IDWOS:000426452900001
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168783
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Jianpeng; Jiang, Ling
Affiliation1.Xinyang Normal Univ, Coll Chem & Chem Engn, Xinyang 464000, Peoples R China
2.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
Recommended Citation
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.
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