The ab initio model potential method: Lanthanide and actinide elements

Lanthanide speciation in potential SANEX and GANEX actinide/lanthanide separations using tetra-N-donor extractants.

Lanthanide(III) complexes with N-donor extractants, which exhibit the potential for the separation of minor actinides from lanthanides in the management of spent nuclear fuel, have been directly synthesized and characterized in both solution and solid states. Crystal structures of the Pr(3+), Eu(3+), Tb(3+), and Yb(3+) complexes of 2,9-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-1,2,4-benzotriaz...

Magnetoresistance in actinide and lanthanide intermetallics

Magnetoresistance studies in narrow 5f band materials show that a giant drop of electrical resistance accompanies frequently field-induced reorientation of uranium magnetic moments in antiferromagnets. We show that a strong spin-dependent scattering, originating in the strong 5f hybridization with conduction electron states, is the most plausible origin of this effect, the magnitude of which by...

Chemistry of the Actinide Elements

Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...