title: Computational study of the cerium(III) ion in aqueous environment.
abstract: This work comprises the first quantum chemical simulation study of the Ce3+ion in aqueous environment. The structural and dynamical properties have been investigated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach and the results, where applicable, have been compared to experimental data. Besides conventional analytical tools, angular radial distribution functions have been employed to gain deeper insight into the structure of the hydrate. The ion-oxygen stretching motion's wavenumber, further characterising the Ce-O bond, is in excellent agreement with experimental results, same as the structural values obtained from the simulation.
authors.affiliation: Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria.
authors.forename: Oliver M D
authors.initials: OM
authors.lastname: Lutz
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Hofer
authors.forename: Bernhard R
authors.initials: BR
authors.lastname: Randolf
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
references.citation: Chem Phys Lett. 2012 May 21;536(4):50-54
references.pmid: 23564962
references.citation: Inorg Chem. 2000 Feb 7;39(3):595-601
references.pmid: 11229583
references.citation: Phys Chem Chem Phys. 2008 Nov 28;10(44):6653-7
references.pmid: 18989477
references.citation: Chem Rev. 2005 Jun;105(6):1923-59
references.pmid: 15941206
references.citation: Inorg Chem. 2010 Mar 1;49(5):2132-40
references.pmid: 20121188
references.citation: Chemistry. 2008;14(10):3056-66
references.pmid: 18283700
references.citation: Phys Chem Chem Phys. 2011 Jan 7;13(1):224-9
references.pmid: 21103539
references.citation: J Chem Phys. 2005 May 1;122(17):174506
references.pmid: 15910044
references.citation: Inorg Chem. 2010 Jun 7;49(11):5101-6
references.pmid: 20441160
references.citation: Surgery. 1976 Oct;80(4):465-73
references.pmid: 135364
references.citation: Res Pharm Sci. 2010 Jul;5(2):119-25
references.pmid: 21589800
references.citation: Inorg Chem. 2009 May 4;48(9):3993-4002
references.pmid: 19338289
references.citation: Arch Oral Biol. 2012 Jul;57(7):892-7
references.pmid: 22325621
references.citation: Phys Rev B Condens Matter. 1995 Feb 1;51(5):2678-2686
references.pmid: 9979038
references.citation: Environ Sci Technol. 2010 Aug 15;44(16):6350-6
references.pmid: 20704235
references.citation: Rev Physiol Biochem Pharmacol. 2005;153:101-11
references.pmid: 15674649
references.citation: J Wound Care. 2003 Mar;12(3):113-8
references.pmid: 12677874
references.citation: J Chem Phys. 1985 Jan 1;82(1):333-41
references.pmid: 11542009
references.citation: J Phys Chem B. 2008 Sep 18;112(37):11726-33
references.pmid: 18729393
references.citation: J Mass Spectrom. 2011 Dec;46(12):1273-80
references.pmid: 22223419
references.citation: J Phys Chem A. 2008 Nov 6;112(44):11198-206
references.pmid: 18844331