Theoretical study of the CuRu+H-2 molecular interaction
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...
| Authors: | , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2001 |
| Country: | México |
| Institution: | Universidad Nacional Autónoma de México |
| Repository: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/2549 |
| Online Access: | http://hdl.handle.net/11154/2549 |
| Access Level: | Open access |
| Keyword: | Chemistry, Physical Physics, Atomic, Molecular & Chemical |
| Summary: | 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. |
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