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Solvation effects on the N-O and O-H stretching modes in hydrated NO3-(H2O)(n) clusters

文献类型：期刊论文

作者Kong, Xiangtao3; Liu, Zhi-Feng1,2,4; Li, Huiyan1,2; Jiang, Ling3
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2018-11-14
卷号20期号:42页码:26918-26925
ISSN号1463-9076
DOI10.1039/c8cp05754k
通讯作者Jiang, Ling(ljiang@dicp.ac.cn) ; Liu, Zhi-Feng(zfliu@cuhk.edu.hk)
英文摘要NO3-(H2O)(n) clusters are a molecular model used to understand the solvation interaction between water and nitrate, an important anion in nature, industrial processes and biology. We demonstrate by ab initio molecular dynamics simulations that among the many isomeric structures at each cluster size with n = 1-6, thermal stability is an important consideration. The vibrational profile at a particular size, probed previously by infrared multiple photon dissociation (IRMPD) spectroscopy, can be accounted for by the isomers, which are both energetically and dynamically stable. Conversion and broadening due to the fluctuation of hydrogen bonds are important not only for the O-H stretching modes but also for the N-O stretching modes. Distinct patterns for the O-H stretching modes are predicted for the various solvation motifs. We also predict a surface structure for NO3-(H2O)(n) as n increases beyond 6, which can be verified by an early onset of strong libration bands for H2O in the IRMPD spectra and a flattening of the vertical detachment energy in the photoelectron spectra.
WOS关键词AB-INITIO ; VIBRATIONAL SPECTROSCOPY ; NITRATE CONTAMINATION ; GAS-PHASE ; INFRARED-SPECTROSCOPY ; GROUND-WATER ; ANIONS ; NO3 ; PSEUDOPOTENTIALS ; PHOTODETACHMENT
资助项目National Natural Science Foundation of China[21473151] ; National Natural Science Foundation of China[21673231] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS)[XDB17000000] ; Dalian Institute of Chemical Physics (DICP)[DCLS201702] ; Dalian National Laboratory for Clean Energy (DNL), CAS
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000451351500014
出版者ROYAL SOC CHEMISTRY
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Dalian National Laboratory for Clean Energy (DNL), CAS ; Dalian National Laboratory for Clean Energy (DNL), CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Dalian National Laboratory for Clean Energy (DNL), CAS ; Dalian National Laboratory for Clean Energy (DNL), CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Dalian National Laboratory for Clean Energy (DNL), CAS ; Dalian National Laboratory for Clean Energy (DNL), CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Strategic Priority Research Program of the Chinese Academy of Sciences (CAS) ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Dalian National Laboratory for Clean Energy (DNL), CAS ; Dalian National Laboratory for Clean Energy (DNL), CAS
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166546]  
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Liu, Zhi-Feng; Jiang, Ling
作者单位1.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China
2.Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat iChEM, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China
4.CUHK Shenzhen Res Inst, 10,2nd Yuexing Rd, Shenzhen, Peoples R China
推荐引用方式
GB/T 7714		 Kong, Xiangtao,Liu, Zhi-Feng,Li, Huiyan,et al. Solvation effects on the N-O and O-H stretching modes in hydrated NO3-(H2O)(n) clusters[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(42):26918-26925.
APA Kong, Xiangtao,Liu, Zhi-Feng,Li, Huiyan,&Jiang, Ling.(2018).Solvation effects on the N-O and O-H stretching modes in hydrated NO3-(H2O)(n) clusters.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(42),26918-26925.
MLA Kong, Xiangtao,et al."Solvation effects on the N-O and O-H stretching modes in hydrated NO3-(H2O)(n) clusters".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.42(2018):26918-26925.

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来源：大连化学物理研究所

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