A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water

Article Article scientifique Article A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water eng 2007 author Hagberg Daniel 647029 author Bednarz Eugeniusz 637001 author Edelstein N. M. author Gagliardi Laura 633257 14136-14137 10.1021/ja075489b 17958426 0002-7863 http://pubs.acs.org/cgi-bin/article.cgi/jacsat/2007/129/i46/pdf/ja075489b.pdf 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. Dewey 540 38 Département de chimie physique 142 false 691 Groupe Gagliardi Journal of the American Chemical Society 129 46 06678115-4cbe-4297-80c5-081fc9696708 Article (Published version) Public file1.pdf 104449 application/pdf openAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

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A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water	Journal of the American Chemical Society			2007	672	679

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Bednarz, Eugeniusz