A Theoretical Study of the Structure of Tricarbonatodioxouranate | Zendy

Laura Gagliardi | Zendy; Ingmar Grenthe | Zendy; Björn O. Roos | Zendy

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A Theoretical Study of the Structure of Tricarbonatodioxouranate

Author(s) -

Laura Gagliardi,

Ingmar Grenthe,

Björn O. Roos

Publication year - 2001

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/ic001355m

Subject(s) - chemistry , uranyl , hamiltonian (control theory) , perturbation theory (quantum mechanics) , aqueous solution , uranium , computational chemistry , crystallography , complete active space , atomic physics , density functional theory , quantum mechanics , ion , physics , basis set , mathematical optimization , mathematics , organic chemistry , nuclear physics

The results of a study on the ground states of tricarbonato complexes of dioxouranate using multiconfigurational second-order perturbation theory (CASSCF/CASPT2) are presented. The equilibrium geometries of the complexes corresponding to uranium in the formal oxidation states VI and V, [UO(2)(CO(3))(3)](4)(-) and [UO(2)(CO(3))(3)],(5)(-) have been fully optimized in D(3)(h)() symmetry at second-order perturbation theory (MBPT2) level of theory in the presence of an aqueous environment modeled by a reaction field Hamiltonian with a spherical cavity. The uranyl fragment has also been optimized at CASSCF/CASPT2, to obtain an estimate of the MBPT2 error. Finally, the effect of distorting the D(3)(h)() symmetry to C(3) has been investigated. This study shows that only minor geometrical rearrangements occur in the one-electron reduction of [UO(2)(CO(3))(3)](4)(-) to [UO(2)(CO(3))(3)],(5)(-) confirming the reversibility of this reduction.

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