Application of QMOT Rules to Homonuclear Diatomic Molecules

Q 14-6 Application of QMOT Rules to Homonuclear Diatomic Molecules 

If we apply our rules from the preceding section to the motion of a pair of identical nuclei, each carrying a Is AO, we obtain the orbital energy versus R curve shown in Fig. 14-4. The 7g MO energy is predicted to drop as overlap population 

The reader may have noticed that we have violated one of our QMOT conditions by considering nonneutral systems. One is presumably less safe in including such systems, although several of them have been studied and found to fit the QMOT prediction. 

TABLE 14-1 Stability of Some Homonuclear Diatomics as Predicted by QMOT and as 

Molecule QMOT Experimental or ab initio Molecule QMOT Experimental or ab initio 

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