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Ab Initio Investigation of the Microspecies and Energy in Hydrated Strontium Ion Clusters
Zhu, Fayan1; Zhou, Hongxia2; Fang, Chunhui1; Fang, Yan1; Zhou, Yongquan1; Liu, Hongyan1
2018
Source PublicationMOLECULAR PHYSICS
Volume116Issue:2Pages:273-282
SubtypeArticle
AbstractQuantum 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.
KeywordStrontium Hydrated Structure Binding Energy Ab Initio
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordX-RAY-DIFFRACTION ; ALKALINE-EARTH ; AQUEOUS-SOLUTION ; MOLECULAR-DYNAMICS ; SR2+ ; WATER ; SPECTROSCOPY ; XAFS ; CA2+ ; COMPLEXES
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000427828100014
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6441
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.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
Recommended Citation
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.
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