caa a22 4500 445866004 CHVBK 20180317145458.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1140/epjd/e2010-10607-y doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-10607-y The nature of binding in the ground state of the scandium dimer [Elektronische Daten] [U. Miranda, I. Kaplan] For the study of the nature of binding in the Sc2 dimer, the ground state, X5Σ u -, was calculated by the valence multireference configuration interaction method with single and double excitations plus Davidson correction, MRCISD (+Q), at the complete basis set (CBS) limit. The employment of the C2v symmetry group, allowed us to obtain the Sc atoms in different states at the dissociation limit. From the Mulliken population analysis and comparison with atomic energies follows that in the ground state Sc2 dissociates on one Sc in the ground state and the other in the second excited quartet state, 4F u . The spectroscopic parameters of the ground potential curve, obtained at the valence MRCISD (+Q)/CBS level, are: R e =5.20bohr, D e =50.37kcal/mol, and ω e =234.5cm-1. The obtained value for the harmonic frequency agrees very well with the experimental one, ω e =239.9cm-1. The dissociation energy with reference to the dissociation on two Sc in the ground states was estimated as D e =9.98kcal/mol. In contrast with many other studied transition-metal dimers, which are attributed to the van der Waals bonded molecules, the Sc2 dimer is stabilized by the covalent bonding on the hybrid atomic orbitals. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Miranda U. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, 04510, México D.F., México aut Kaplan I. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, 04510, México D.F., México aut The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 263-270 1434-6060 63:2<263 2011 63 10053 https://doi.org/10.1140/epjd/e2010-10607-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-10607-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Miranda U. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, 04510, México D.F., México aut NATIONALLICENCE 700 1- Kaplan I. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, 04510, México D.F., México aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 63/2(2011-07-01), 263-270 1434-6060 63:2<263 2011 63 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer