dc.contributor.author | Colmenares, F | |
dc.contributor.author | Ramirez-Solis, A | |
dc.contributor.author | Novaro, O | |
dc.date.accessioned | 2011-01-22T10:26:57Z | |
dc.date.available | 2011-01-22T10:26:57Z | |
dc.date.issued | 2001 | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | http://hdl.handle.net/11154/2549 | |
dc.description.abstract | The results of Hartree-Fock (with relativistic effective core potentials) followed by variational and second-order multireference perturbational configuration interaction (CIPSI) calculations are reported for the nine lowest-lying electronic states of the CuRu molecule and the eight low-lying states of the CuRuH2 molecule belonging to the C-2v symmetry group which evolve from the H-2 side-on interaction with the ruthenium atom. The effect of the copper atom on the ability of the ruthenium atom toward the capture and dissociation of the H-2 molecule is analyzed through comparison with the results previously reported for the simpler systems RuH2 and RuH2+. For all the reaction channels investigated here, the copper atom depresses the ability of ruthenium to dissociate the H-2 molecule. (C) 2001 Published by Elsevier Science B.V. | en_US |
dc.language.iso | en | en_US |
dc.title | Theoretical study of the CuRu+H-2 molecular interaction | en_US |
dc.type | Article | en_US |
dc.identifier.idprometeo | 2311 | |
dc.source.novolpages | 345(40575):111-117 | |
dc.subject.wos | Chemistry, Physical | |
dc.subject.wos | Physics, Atomic, Molecular & Chemical | |
dc.description.index | WoS: SCI, SSCI o AHCI | |
dc.relation.journal | Chemical Physics Letters |
Files | Size | Format | View |
---|---|---|---|
There are no files associated with this item. |