DICP OpenIR
Solvation effects on the N-O and O-H stretching modes in hydrated NO3-(H2O)(n) clusters
Li, Huiyan1,2; Kong, Xiangtao3; Jiang, Ling3; Liu, Zhi-Feng1,2,4
Corresponding AuthorJiang, Ling(ljiang@dicp.ac.cn) ; Liu, Zhi-Feng(zfliu@cuhk.edu.hk)
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2018-11-14
ISSN1463-9076
DOI10.1039/c8cp05754k
Volume20Issue:42Pages:26918-26925
Funding ProjectNational 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
Funding OrganizationNational 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
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordAB-INITIO ; VIBRATIONAL SPECTROSCOPY ; NITRATE CONTAMINATION ; GAS-PHASE ; INFRARED-SPECTROSCOPY ; GROUND-WATER ; ANIONS ; NO3 ; PSEUDOPOTENTIALS ; PHOTODETACHMENT
AbstractNO3-(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.
Language英语
Funding OrganizationNational 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
WOS IDWOS:000451351500014
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166547
Collection中国科学院大连化学物理研究所
Corresponding AuthorJiang, Ling; Liu, Zhi-Feng
Affiliation1.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
Recommended Citation
GB/T 7714
Li, Huiyan,Kong, Xiangtao,Jiang, Ling,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 Li, Huiyan,Kong, Xiangtao,Jiang, Ling,&Liu, Zhi-Feng.(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 Li, Huiyan,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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