Overlap population density

Orbital is a bonding orbital. A bonding orbital will always have a positive bond order overlap population density contribution. This is different for the corresponding density contribution due to orbital... 

In an analogous way the local orbital overlap population density is given by ... 

Figure 2.42. Bond-order overlap population density between adatom and endatom, one-dimensional chain (schematic), a weak adsorption limit b surface molecule limit.

Figure 3.22. Bond Order Overlap Population densities of CO with surface metal orbitals on Rh (111). In all plots the Fermi level is indicated by Ep.

Bond order overlap population densities of C with surface metal orbitals on Rh (111). 

Figure 3.29. LDOS and Bond Overlap Population Densities of CO at the transition...

A) Bond Overlap Population Densities of 2ir of CO and of metal atom interacting... 

Figure 3.59. Ag-0 bond-order overlap population densities of two O3 adsorption geometries.

The bonding and antibonding nature of such molecular orbital fragments can be deduced from the overlap population density of states (OPDOS), which is defined as [9] ... 

Figure 10.2 Schematic Illustration of overlap population density of states (OPDOS) of the electronic structure of the same adsorption model as in Figure 10.1. In the tight-binding adsorption model, one s-type adsorbate atomic orbital interacts with surface atom of a cubic s-atomic orbital metal lattice, fi is overlap energy of metal atomic orbitals / the overlap energy between adsorbate atomic orbital and surface atom atomic orbital. Ns...

Figure 10.8 Electronic structures of CO interacting with a Rul9 cluster. Overlap population densities of states are represented of the carbon atomic orbitals of CO interacting with Ru d-valence electrons as a function of electron orbital energies. Orbital densities are shown for energies of maximum electron...

Figure 10.12 Local densities of states (LDOS) of NHj lone-pair a orbital interacting with cluster copper orbitals and the corresponding overlap population densities of states (OPDOS) on Cu (9,4,5), and Cu (8,6,2) clusters, respectively. Both clusters model Cu atoms at the (100) surface. Each graph shows — LDOS of NHj a orbital, — LDOS...

Calculations for NH3 chemisorbed to Cu clusters which simulate the Cu (100) surface illustrate the change in bonding character of the adsorbate bond with the metal surface nicely. Figure 3.4 shows the orbital interaction of the NH3, lone pair orbital with Cu(4s), Cu(4p) and Cu(3d ) orbitals. Both the OPDOS (the Overlap Population Densities of States) and Local Density of States (LDOS) are shown. 

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