ISL OpenIR
Ab Initio Investigation of the Micro-species in [CaCl2(H2O) (n=0-12)] and Their Raman Spectra
Zhou, Hongxia1; Zhu, Fayan2; Zhou, Yongquan2; Liu, Hongyan2; Fang, Yan2; Fang, Chunhui2
2018-07-01
发表期刊JOURNAL OF CLUSTER SCIENCE
卷号29期号:4页码:605-616
文章类型Article
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.
关键词Calcium Chloride Density Functional Theory Solution Structure Micro-species Raman Spectra
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; MOLECULAR-DYNAMICS SIMULATIONS ; AQUEOUS-SOLUTIONS ; SOLVATION STRUCTURE ; CALCIUM-ION ; PHOTOELECTRON-SPECTROSCOPY ; INFRARED-SPECTROSCOPY ; HYDRATION ; WATER ; CA2+
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:000434792900009
出版者SPRINGER/PLENUM PUBLISHERS
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6699
专题中国科学院青海盐湖研究所
通讯作者Zhu, Fayan; Fang, Chunhui
作者单位1.Qinghai Univ, Mech Engn Coll, Xining 810001, Qinghai, Peoples R China
2.Chinese Acad Sci, Inst Salt Lakes, Lab Salt Resources & Chem, Xining 810008, Qinghai, Peoples R China
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,2018,29(4):605-616.
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,29(4),605-616.
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 29.4(2018):605-616.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhou, Hongxia]的文章
[Zhu, Fayan]的文章
[Zhou, Yongquan]的文章
百度学术
百度学术中相似的文章
[Zhou, Hongxia]的文章
[Zhu, Fayan]的文章
[Zhou, Yongquan]的文章
必应学术
必应学术中相似的文章
[Zhou, Hongxia]的文章
[Zhu, Fayan]的文章
[Zhou, Yongquan]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。