PHYS 563 |
| The dinuclear coinage metal(I) complexes: [M(Me2-imy)2][MCl2] (imy = imidazol-2-ylidene, M = Au, Ag, Cu) are investigated theoretically to explore the nature of luminescence, in particular the role of metallophilicity and the assignment of the electronic excited states by the inclusion of relativistic and correlation effects. The ab initio multi-reference single and double excitation configuration interaction (MRDCI) calculations with relativistic effective core potentials utilizing the multi-configuration self-consistent-field (MCSCF) molecular orbitals are carried out to obtain the wavefunctions and energies of low-lying singlet and triplet excited states. The potential energy curves along M-M separation of singlet ground state and triplet state are compared with those of M2, M2+, and M2+2 as a part of assessment for metallophilicity. The geometries for singlet and triplet ground states are optimized. Ligand effects are examined. |
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PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Division of Physical Chemistry |