Cluster-Model Study of the Interaction of Halogen Atoms with Ag Clusters
IBM ALMADEN RESEARCH CENTER SAN JOSE CA
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Analysis of ab initio wave functions shows that the interaction between halogen atoms F, C1, and BR and Ag clusters is ionic, and that the halogen ionicity is essentially-1. The interaction and the bonding arise, almost entirely, from the Coulomb attraction between the charged halogen and the metal and from polarization of the two subunits. Large shifts in equilibrium bond distances and vibrational energies are caused by an external electric field. These changes arise form a dominant Stark effect.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy