By Vladimir Ponec and Geoffrey C. Bond (Eds.)

ISBN-10: 0444897968

ISBN-13: 9780444897961

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Extra resources for Catalysis by Metals and Alloys

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The scattering is caused by local deviations from this potential, so that the scattering operators are: tA = (VA- W) + (VA- W) CJ tA tB = (VB - W ) + (V 8 - W ) CJ tB In equation 36, (36) stands for the so-called Green operator, which will be briefly discussed further below. The reader is already familiar with the Schr6dinger equation" [-h2/2m) V 2 + V (r)] ~ = E ~ (37) which in the operator form reads as" 12I~ = E ~ or ( E - 121)~ = 0 (38) The Green operator is defined by an analogous operator equation: ( E - 121) G = 1 (39) and it is very useful in describing scattering phenomena or other quantum mechanical problems, such as the construction of wave functions for crystals, which have a similar structure.

The activation energy on the (111) surface is predicted to be 8 kcal moU (33 kJ mol 1) higher than on the (100) surface. Adsorption of alkenes is very similar to that of carbon monoxide, but the donation mechanism is more important. With other multiple bonds some caution is necessary. For example, one often sees a schematic picture for the bonding of ketones and aldehydes in the following form: 46 chapter 1 \c o J " M However, the position of the HUMO's and LUMO's of molecules having a C=O bond [78] shows us that the donating HUMO orbital is localized on the atom O; in a classical chemical terminology, it is the lone pair.

G. core level shifts, on various compounds of this type indicate that most likely there is no electron transfer at all (see chapter 3), but formation of strong partially-localized bonds takes place between unlike elements (see chapter 2). The practical success of this theory is indisputable. It is almost impossible to check the stability experimentally and to make some predictions concerning phase diagrams of all alloys of potential interest for material sciences. Miedema's theory, however, offers a certain tool for making rough but useful predictions, where experimental results are lacking.

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Catalysis by Metals and Alloys by Vladimir Ponec and Geoffrey C. Bond (Eds.)


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