Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra

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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
发表期刊	JOURNAL OF CLUSTER SCIENCE
摘要	In 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.
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/33628
专题	中国科学院青海盐湖研究所
推荐引用方式 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).