Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti~(3+), Cr~(3+), and Co~(3+)

Chinapong Kritayakornupong; Jorge Iglesias Yague; Bernd M. Rode

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Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti~(3+), Cr~(3+), and Co~(3+)

机译：水合三价过渡金属离子Ti〜（3 +），Cr〜（3+）和Co〜（3+）的分子动力学模拟

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Molecular dynamics (MD) simulations based on ab initio evaluated two- and three-body potentials were performed for Ti~(3+), Cr~(3+), and Co~(3+) ions in water. The ions' hydration structure was evaluated in terms of radial distribution functions, coordination numbers, and angular distributions. The first solvation shell shows an exact coordination number of 6 for all ions and average M~(3+)-O distances of 2.08, 2.05, and 2.03 A for Ti~(3+), Cr~(3+), and Co~(3+), respectively. The structural parameters obtained after inclusion of three-body correction terms are in good agreement with experimental values. The energies of hydration obtained from three-body corrected molecular dynamics simulations are also in good agreement with ejxperiment, except for Ti~(3+) where the classical simulations are failing to reproduce the Jahn-Teller Effect.

机译：从头开始，根据分子动力学模拟了水中的Ti〜（3 +），Cr〜（3+）和Co〜（3+）离子的两体和三体电势。根据径向分布函数，配位数和角度分布评估了离子的水合结构。第一个溶剂化壳层显示所有离子的精确配位数为6，Ti〜（3 +），Cr〜（3+）和Co的平均M〜（3 +）-O距离为2.08、2.05和2.03 A 〜（3+）。包含三体校正项后获得的结构参数与实验值非常吻合。从三体校正分子动力学模拟获得的水合能量也与实验很好地吻合，除了Ti〜（3+）以外，经典模拟无法重现Jahn-Teller效应。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第44期|共6页
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Chinapong Kritayakornupong; Jorge Iglesias Yague; Bernd M. Rode;
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中图分类物理化学（理论化学）、化学物理学;
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1. Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti~(3+), Cr~(3+), and Co~(3+) [J] . Chinapong Kritayakornupong, Jorge Iglesias Yague, Bernd M. Rode The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第44期

机译：水合三价过渡金属离子Ti〜（3 +），Cr〜（3+）和Co〜（3+）的分子动力学模拟
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Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti~(3+), Cr~(3+), and Co~(3+)

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