Increased-Valence Theory and Configuration Interaction for

10-3 Increased-Valence Theory and Configuration Interaction for N2O4 

Although it is not required for the increased-valence theory of the subsequent chapters, it is appropriate here to discuss aspects of configuration interaction (C.I.) theory for N2O4. In particular, we shall demonstrate that the Pcovaiem of Eqn. (12), which contributes equally with to the lowest-energy molecular orbital 

Because the molecular orbital vj/j of Eqn. (8) is N-O antibonding (cf Eqm (7-5)), it is the highest-energy occupied orbital of T, (MO). When two electrons are excited from Vj into the vacant molecular orbital of Eqn. (7-6), (which is both N-0 and N-N antibonding), the lowest-energy doubly-excited configuration (MO) of Eqn. (16) is obtained. 

Configuration interaction is invoked by linearly combining Pj(MO) with Tj (MO), according to Eqn. (26). 

Chapter 10 Pauling 3-Electron Bonds and Increased-Valence Theory forN204 

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