Atomic group orbitals

The azide ion, N3, is another linear triatomic species. Calculate and display the orbitals for this ion and compare the three highest energy occupied orbitals with those of Bep2. How do the outer atom group orbitals differ in their interactions with the central atom orbitals How do the orbitals compare with the CO2 orbitals ... 

GO-LDOS of surface s-atomic group orbital with CO chemisorption... 

So, for any atom, the orbitals can be labeled by both 1 and m quantum numbers, which play the role that point group labels did for non-linear molecules and X did for linear molecules. Because (i) the kinetic energy operator in the electronic Hamiltonian explicitly contains L2/2mer2, (ii) the Hamiltonian does not contain additional Lz, Lx, or Ly factors. 

Look back at the resonance forms of the acetate ion and the acetone anion shown in the previous section. The pattern seen there is a common one that leads to a useful technique for drawing resonance forms. In general, any three-atom grouping with a p orbital on each atom has two resonance forms. 

Strategy Find the three-atom groupings that contain a multiple bond next to a / orbital. 

Figure 1.5. Localized molecular orbitals formed from the atomic basis orbitals and electronic transitions for the carbonyl group.

Use the symmetry of the atomic orbitals of the central atom to construct (using appropriate hydrogen group orbitals) the molecular orbital diagrams for the following. 

For the point group D4h, the atomic d-orbital functions belong to four different group-theoretical representations. When the same representation occurs more than once, as it does, for example, in trigonal point groups, M-1 will contain cross terms between orbitals of the same symmetry, as shown in Table 10.3(a). In this case, we are interested in the population of the symmetry-adapted orbitals ysk, such as defined for the trigonal case by expression (10.2). The symmetry-adapted orbitals are linear combinations of the original functions, that is,... 

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