A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water | Zendy

Daniel P. Hagberg | Zendy; Eugeniusz Bednarz | Zendy; Norman M. Edelstein | Zendy; Laura Gagliardi | Zendy

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A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water

Author(s) -

Daniel P. Hagberg,

Eugeniusz Bednarz,

Norman M. Edelstein,

Laura Gagliardi

Publication year - 2007

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/ja075489b

Subject(s) - chemistry , coordination number , coordination sphere , intermolecular force , molecule , molecular dynamics , quantum chemical , ab initio , ion , coordination complex , chemical physics , computational chemistry , crystallography , metal , organic chemistry

Molecular dynamics simulations of Cm(III) in water were performed at two different temperatures, namely, T = 300 K and T = 473 K. Fully ab initio intermolecular potentials were employed. At the lower temperature, T = 300 K, nine water molecules coordinate preferentially the Cm(III) ion in the first coordination sphere, while at the higher temperature, T = 473 K, the preferential coordination number is eight instead of nine. The number of water molecules in the second coordination sphere is not uniquely defined, but the most probable number is 16

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