Molecular orbital energy diagrams

Fig. 1.18. Molecular orbital energy diagram for methane. Energies are in atomic units. ...

Figure 17.2 Schematic molecular orbital energy diagram for diatomic halogen molecules. (For F2 the order of the upper and 7T bonding MOs is inverted.).

Figure 6.6 shows the molecular orbital energy diagrams for a few homonudear diatomic molecules. The stability of the molecules can be estimated from the number of electrons occupying bonding orbitals compared with the number of electrons in the antibonding orbitals. (Antibonding orbitals are sometimes denoted with the subscript, as in 2jt. )... 

Figure 3.7 shows both of the molecular orbital energy diagrams that result for diatomic molecules of second-row elements. 

These two 02+ ions have slightly different energies, as is exhibited by their photoelectron spectra. Studies such as these have contributed greatly to our understanding of molecular orbital energy diagrams. We will not describe the technique further, but more complete details of the method and its use can be found in the references at the end of this chapter. 

Use and interpret simple atomic and molecular orbital energy diagrams. 

It will be realized that the values of n and m of A will depend on the metal site symmetry and n will only have even values for states of the same parity. In a frequently overlooked paper Eisenstein [554] tabulated the symmetry classifications of the metal ion and ligand orbitals for most of the point group site symmetries of interest. These classifications are often very useful in constructing a molecular orbital energy diagram. Predictions regarding the number and classification of the excited electronic states can then easily be made with the help of such diagrams. We will, however, resist the temptation to reproduce those tables here, in order to conserve space, as they are easily available. 

Fig. 10 Molecular orbital energy diagram of complexes 2, 18, and 20 compared to that of a Ti02 nanoparticle model. HOMO-LUMO gaps (eV) and lowest TDDFT excitation energies (eV, data in parenthesis) are reported together with isodensity plots of the HOMO-3, HOMO, and LUMO of complex 20...

The molecular orbital energy diagram for the carboxylate anion is the very similar to that of the allyl system. There are just two main differences. 

Just to reiterate, the same molecular orbital energy diagram can be used for the allyl systems and the carboxylate and nitro groups. Only the absolute energies of the molecular orbitals are different since different elements with different electronegativities are used in each. 

Figure 50. Molecular orbital energy diagrams resulting from a Fenske-Hall calculation on Movi(S2C2H2)3 [adapted from (410)] and DFT calculations [unpublished work of the authors] on Movi(S2C2H2)3 and MoIY(S2C2H2)3. Occupied MOs are in bold.

In sketching the molecular orbital energy diagrams of polyatomic species, we will show the orbitals of the central atom on the far left, the group orbitals of the surrounding atoms on the far right, and the resulting molecular orbitals in the middle. 

Fig. 11.7 Molecular orbital energy diagram for a square prism arrangement of 16 atoms, each one contributing a valence s orbital.

Use the appropriate molecular orbital energy diagram to write the electron configuration for each of the following calculate the bond order of each, and predict which would exist, (a) H2+ (b) H2 (c) H2- (d) H2 -... 

Use the appropriate molecular orbital energy diagram to write the electron configurations of the following mole-... 

E2.32 The molecular orbital energy diagram for ammonia is shown in Figure 2.30. The interpretation given in the text was that the 2a) molecular orbital is almost nonbonding, so the electron configuration Iai le 2ai results in only three bonds ((2 + 4)/2 = 3). Since there are three N-H bonds, the average N-H bond order is I (3/3 = 1). 

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