… (111), we present overlap populations as particularly versatile tools for describing the
metal−organic interaction. Going beyond traditional approaches, in which overlap populations are …

… the hydrocarbon fragment and the surface is dramatically weakened, as indicated by the
changes in overlap populations that result. The more surface atoms are involved in anchoring …

… andcrystal orbital overlap population curves show these interactions clearly. As the metal
changes from … This is why CO dissociates on the earlier transition-metal surfaces. Our studies of …

… through fragment analyses, decompositions of the density of states, and overlap
population studies. All fragments tend to restore their missing CH bonds when bound to these …

… overlap population (MOOP) analysis 68–71 as a bond-order density in analogy to the
chemically intuitive bond-order in molecular bonds. Clear trends can be established for the local C…

… Thus we examine the CO and metal populations for A1CO gs(cr) and g.s… population and
corresponding orbital analyses can be more fully resolved by examining the overlap populations …

… In order to analyze the interaction form, overlap populations between hypophosphite ions
and metal atoms in MO 135 (− 9.52 eV) were estimated (Table III). Overlap populations were …

… filled orbitals, and a rearrangement of electron density at the metal. The … the surface we
develop tools such as projections of the density of states and crystal orbital overlap populations—…

… The calculations I shall discuss deal with metal surfaces. One is then reasonably safe (we …
by the Mulliken overlap population, 2c,c~S,J. %'hat we are defining is an overlap population …

… Aspects of the surface–CO interaction less amenable to overlap population … surface s, p,
and d bands to surface–CO interaction. Hamilton population analysis leads to a CO 4 , 5 –metal …