Sr<superscript>2+</superscript>-neutral molecules interactions: An assessment of theoretical procedures
In: Chemical Physics Letters, Jg. 464 (2008-10-23), Heft 4-6, S. 240-244
academicJournal
Zugriff:
Abstract: 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. [Copyright &y& Elsevier]
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Sr<superscript>2+</superscript>-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 |
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Zeitschrift: | Chemical Physics Letters, Jg. 464 (2008-10-23), Heft 4-6, S. 240-244 |
Veröffentlichung: | 2008 |
Medientyp: | academicJournal |
ISSN: | 0009-2614 (print) |
DOI: | 10.1016/j.cplett.2008.09.006 |
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