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Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra
Zhou, Hongxia ; Zhu, Fayan ; Zhou, Yongquan ; Liu, Hongyan ; Fang, Yan ; Fang, Chunhui
2018-07-01
Source PublicationJOURNAL OF CLUSTER SCIENCE
AbstractIn this work, the structures of micro-species in [CaCl2(H2O) (n = 0-12)] were systematically studied by density functional theory. The distances between Ca2+ and the two Cl- ions (r (Ca-Cl)) are all less than 4.2 when n = 1-4, which shows that the main species is contact ion pair. When n = 5, the main species is solvent separated ion-pair [CaCl-(H2O)(5)center dot center dot center dot Cl-] (SIP/s) with one Cl- dissociated from [CaCl2]. When n = 6(-)9, the main species is changed into solvent separated ion-pair (SIP/d) with two Cl- dissociated from [CaCl2]. Six water molecules are located in the inner shell and other water molecules hydrate in the outer sphere in the form of hydrogen bonding. When n = 10-12, the main structure is still SIP/d. Moreover, the hydration number of calcium with the most stable structure in the first hydration shell is 7. The inner hydration distance remains almost unchanged and the outer water molecules have little effect on the inner ones. The vibrational frequencies of the water molecules in [CaCl2(H2O) (n) ] were also studied and discussed in detail.
PublisherSPRINGER/PLENUM PUBLISHERS
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/7423
Collection中国科学院青海盐湖研究所
Recommended Citation
GB/T 7714
Zhou, Hongxia,Zhu, Fayan,Zhou, Yongquan,et al. Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra[J]. JOURNAL OF CLUSTER SCIENCE,2018.
APA Zhou, Hongxia,Zhu, Fayan,Zhou, Yongquan,Liu, Hongyan,Fang, Yan,&Fang, Chunhui.(2018).Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra.JOURNAL OF CLUSTER SCIENCE.
MLA Zhou, Hongxia,et al."Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra".JOURNAL OF CLUSTER SCIENCE (2018).
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