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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
发表期刊JOURNAL OF CLUSTER SCIENCE
卷号28期号:4页码:2293-2307
文章类型Article
摘要In 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.
关键词Calcium Nitrate Ab Initio Method Contact Ion Pair Solvent Shared Ion Pair Raman Spectroscopy
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]MOLECULAR-DYNAMICS SIMULATION ; AQUEOUS-SOLUTION ; PHOTOELECTRON-SPECTROSCOPY ; VIBRATIONAL ANALYSIS ; WATER CLUSTERS ; ANIONS CLO4 ; GAS-PHASE ; HYDRATION ; NITRATE ; DENSITY
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Inorganic & Nuclear
WOS记录号WOS:000403542800037
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6226
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
作者单位1.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
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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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