caa a22 4500 445868309 CHVBK 20180317145504.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1140/epjd/e2010-10389-2 doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-10389-2 Moc J. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383, Wroclaw, Poland aut Physisorption and dissociative chemisorption of H2 on sub-nanosized Al$_{13}^{-}$ anion cluster: ab initio study [Elektronische Daten] [J. Moc] Abstract.: We have studied the interaction of Al$_{13}^{-}$ anion cluster with H2. Both the long range interaction and dissociative adsorption have been examined using the established correlated ab initio methods, MP2 and CCSD(T), in conjunction with the augmented correlation consistent basis sets up to aug-cc-pVTZ. The formation of the weakly bound (physisorbed) end-on anion complex Al$_{13}^{-}$...H2 is predicted for the interacting Al...H distances of 3.95Å with the H-H axis pointing towards the ‘hollow' site of Al$_{13}^{-}$ and binding energy ($D_{e})$ of 0.7kcal/mol at the estimated complete basis set (CBS) limit of CCSD(T). The barrier height for H2 dissociation on Al$_{13}^{-}$ of 41.6 (42.9)kcal/mol calculated at the ZPVE-corrected CCSD(T)/aug-cc-pVTZ (estimated CCSD(T)/CBS) level is at least twice as large as that evaluated by us for a dissociative adsorption of H2 on an open-shell Al13 neutral cluster. To our knowledge, this report presents the first "benchmark” quality study of the physisorption and dissociative chemisorption of molecular hydrogen on Al$_{13}^{-}$ anion cluster. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2010 The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 397-402 1434-6060 61:2<397 2011 61 10053 https://doi.org/10.1140/epjd/e2010-10389-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-10389-2 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Moc J. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383, Wroclaw, Poland aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/2(2011-01-01), 397-402 1434-6060 61:2<397 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer