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Structures and Bonding of Coinage Metal NPFM Clusters

Structures and Bonding of Coinage Metal NPFM Clusters [Pg.161]

Valence Bond Modeling of the Bonding in NPFM Ciusters of the Coinage Metais [Pg.163]

There are higher lying VB structures, which involve singly occupied and (n+l)p AOs. Some of these are ionic triplet configurations, such as which involves electron transfer from the nd 2 AO of one metal to the ( +l)s AO of the second, or which involves an electron transfer from the ( + l)s AO of one atom to the ( + l)p AO of the second. In addition, there are excited covalent configurations, where the two valence electrons occupy the (n-i- l)p AOs of the two atoms, as in or the nd 2 AOs of the two atoms, as in Thus, [Pg.164]

As we argued for lithium, the fundamental configuration is purely repulsive, [Pg.164]

These simplifications allow us to model the NPFM binding energy based on Eq. (6.6)  [Pg.165]




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