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

Daniel Hagberg, Eugeniusz Bednarz, Norman M. Edelstein, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)14136-14137
Number of pages2
JournalJournal of the American Chemical Society
Volume129
Issue number46
DOIs
StatePublished - Nov 21 2007

Fingerprint Dive into the research topics of 'A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water'. Together they form a unique fingerprint.

Cite this