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Article Dans Une Revue Chemical Physics Letters Année : 2008

Sr2+-neutral molecules interactions: An assessment of theoretical procedures

Résumé

An assessment of different density functionals and basis sets in describing the binding of Sr2+ to bases which contain first and second row atoms as active sites has been performed. CCSD(T) calculations using a very large polarized QZ basis set were used as a reference. A total of 12 different functionals have been considered in our assessment. The G96LYP or O3LYP functionals when associated with an enlarged LANLDZ basis set for Sr, including d and f polarization functions and sp diffuse functions, and a 6-311+G(3df,2p) basis set for the remaining atoms, yield Sr2+ binding energies in fairly good agreement with the CCSD(T)/PQZ reference calculations.
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Dates et versions

hal-00368125 , version 1 (08-10-2018)

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Ane Eizaguirre, Manuel Yáñez, Jeanine Tortajada, Jean-Yves Salpin. Sr2+-neutral molecules interactions: An assessment of theoretical procedures. Chemical Physics Letters, 2008, 464 (4-6), pp.240-244. ⟨10.1016/j.cplett.2008.09.006⟩. ⟨hal-00368125⟩

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