Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters

CORC > 青海盐湖研究所 > 中国科学院青海盐湖研究所 > 盐湖资源与化学实验室

	Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters
	Zhu, Fayan 1; Zhou, Hongxia 2; Fang, Chunhui 1; Fang, Yan 1; Zhou, Yongquan 1; Liu, Hongyan 1
刊名	MOLECULAR PHYSICS
	2018
卷号	116 期号:2 页码:273-282
关键词	Strontium Hydrated Structure Binding Energy Ab Initio
文献子类	Article
英文摘要	Quantum chemistry calculations were used to study the structure and energy of strontium (Sr) ion hydrated clusters [Sr(H2O)(1-25)](2+). The saturated hydration number of the first hydration layer of Sr2+ was 8, and the hydration distance was 2.58 angstrom. The second hydration layer had 1-9 hydration numbers, and the hydration distance was in the range of 4.4-4.6 angstrom. This work also developed the relationship between the thermodynamic data (average water binding energy En and successive water binding energy Delta E-n,E-n-1, etc.) of the aforementioned low-energy structure and the hydration structures. The first hydration layer was formed by the strong electrostatic interaction between Sr2+ and water molecules, and the decrease in Delta E-n,E-n-1 was relatively large. Hydrogen bonds were formed between water molecules of the second hydration layer and water molecules of the inner layer, and the decrease in Delta E-n,E- n-1 was relatively small. When one water molecule was added beyond the second hydration layer, Delta E-n,E- n-1 was close to the hydrogen bond energy 8.88 kcal/mol (37.1 kJ/mol) of dimer water molecule, indicating that there was very weak interaction between Sr2+ and the water molecules beyond the second hydration layer.
WOS关键词	X-RAY-DIFFRACTION ; ALKALINE-EARTH ; AQUEOUS-SOLUTION ; MOLECULAR-DYNAMICS ; SR2+ ; WATER ; SPECTROSCOPY ; XAFS ; CA2+ ; COMPLEXES
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000427828100014
内容类型	期刊论文
源URL	[http://ir.isl.ac.cn/handle/363002/6441]
专题	青海盐湖研究所_盐湖资源与化学实验室中国科学院青海盐湖研究所
作者单位	1.Chinese Acad Sci, Inst Salt Lakes, Lab Salt Resources & Chem, Xining, Qinghai, Peoples R China 2.Qinghai Univ, Mech Engn Coll, Xining, Qinghai, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Fayan,Zhou, Hongxia,Fang, Chunhui,et al. Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters[J]. MOLECULAR PHYSICS,2018,116(2):273-282.
APA	Zhu, Fayan,Zhou, Hongxia,Fang, Chunhui,Fang, Yan,Zhou, Yongquan,&Liu, Hongyan.(2018).Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters.MOLECULAR PHYSICS,116(2),273-282.
MLA	Zhu, Fayan,et al."Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters".MOLECULAR PHYSICS 116.2(2018):273-282.