Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations

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• 作者：Vladimir I. Chizhik ; Andrei V. Egorov ; ^{a.v.egorov@spbu.ru} ; Maria S. Pavlova ; Maria I. Egorova ; Aleksey V. Donets
• 关键词：Hydration shells ; Calcium cation ; NMR relaxation ; Car-Parrinello molecular dynamics ; Quantum-chemical calculations
• 刊名：Journal of Molecular Liquids
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：224
• 期：part_PA
• 页码：730-736
• 全文大小：485 K
• 卷排序：224

文摘

Detailed characterization of the Ca2 + cation nearest environment in aqueous solutions The calcium hydration shell consists of two layers: 6 and 12 water molecules. A combination of the Car-Parrinello MD and quantum-chemical method is employed. The quadrupole coupling constants of water deuterons were calculated.