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Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)(2) Solution
Zhu, Fayan1; Zhou, Hongxia2; Zhou, Yongquan1; Ge, Haiwen1; Liu, Hongyan1; Fang, Chunhui1; Fang, Yan1
2017-07-01
Source PublicationJOURNAL OF CLUSTER SCIENCE
Volume28Issue:4Pages:2293-2307
SubtypeArticle
AbstractIn this work, the structural details and Raman spectra of the Ca(NO3)(2)(H2O) (n=0-10) clusters were studied by using ab initio method. The results show that the main species in the cluster is the contact ion pair (CIP) when n = 1-7. When n = 8-10, the main species changes into solvent shared ion pair (SIP) CaNO3(H2O) (n) aEuro broken vertical bar NO3 (-) in the bidentate form. One of the r (Ca-N) distances remains unchanged at similar to 2.95 a"<<, while the other one increases to more than 4.8 a"<<. The hydration distance r (Ca-O) remains at 2.42 a"<<. The contact between Ca2+ and NO3 leads to a red shift of the v (1)-NO3 (-) band while the polarization of water by Ca2+ leads to a blue shift. The vibrational frequency of water molecules remains unchanged for the same types of water molecules. Hydrogen bonds are the main reason for the red shift of vibrational frequency of water molecules.
KeywordCalcium Nitrate Ab Initio Method Contact Ion Pair Solvent Shared Ion Pair Raman Spectroscopy
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; AQUEOUS-SOLUTION ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL ANALYSIS ; WATER CLUSTERS ; ANIONS CLO4 ; GAS-PHASE ; HYDRATION ; NITRATE ; DENSITY
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Inorganic & Nuclear
WOS IDWOS:000403542800037
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6226
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.Chinese Acad Sci, Inst Salt Lakes, Lab Salt Resources & Chem, Xining 810008, Qinghai, Peoples R China
2.Qinghai Univ, Mech Engn Coll, Xining 810001, Peoples R China
Recommended Citation
GB/T 7714
Zhu, Fayan,Zhou, Hongxia,Zhou, Yongquan,et al. Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)(2) Solution[J]. JOURNAL OF CLUSTER SCIENCE,2017,28(4):2293-2307.
APA Zhu, Fayan.,Zhou, Hongxia.,Zhou, Yongquan.,Ge, Haiwen.,Liu, Hongyan.,...&Fang, Yan.(2017).Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)(2) Solution.JOURNAL OF CLUSTER SCIENCE,28(4),2293-2307.
MLA Zhu, Fayan,et al."Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)(2) Solution".JOURNAL OF CLUSTER SCIENCE 28.4(2017):2293-2307.
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