Sr 2+ -neutral molecules interactions: An assessment of theoretical procedures
In: ISSN: 0009-2614 ; Chemical Physics Letters ; https://hal.science/hal-00368125 ; Chemical Physics Letters, 2008, 464 (4-6), pp.240-244. ⟨10.1016/j.cplett.2008.09.006⟩, 2008
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Zugriff:
International audience ; An assessment of different density functionals and basis sets in describing the binding of Sr 2+ 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 Sr 2+ binding energies in fairly good agreement with the CCSD(T)/PQZ reference calculations.
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Sr 2+ -neutral molecules interactions: An assessment of theoretical procedures
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| Autor/in / Beteiligte Person: | Eizaguirre, Ane ; Yáñez, Manuel ; Tortajada, Jeanine ; Salpin, Jean-Yves ; Departemento de Química C-9 ; Universidad Autónoma de Madrid (UAM) ; Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE) ; Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) |
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| Zeitschrift: | ISSN: 0009-2614 ; Chemical Physics Letters ; https://hal.science/hal-00368125 ; Chemical Physics Letters, 2008, 464 (4-6), pp.240-244. ⟨10.1016/j.cplett.2008.09.006⟩, 2008 |
| Veröffentlichung: | HAL CCSD ; Elsevier, 2008 |
| Medientyp: | academicJournal |
| DOI: | 10.1016/j.cplett.2008.09.006 |
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