TY - JOUR
T1 - A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water
AU - Hagberg, Daniel
AU - Bednarz, Eugeniusz
AU - Edelstein, Norman M.
AU - Gagliardi, Laura
N1 - Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.
PY - 2007/11/21
Y1 - 2007/11/21
N2 - 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.
AB - 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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U2 - 10.1021/ja075489b
DO - 10.1021/ja075489b
M3 - Article
C2 - 17958426
AN - SCOPUS:36448955059
VL - 129
SP - 14136
EP - 14137
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 46
ER -