Generalized valence bond technique

Geminated adsorbed cycloalkanes, 30 62-63 Generalized valence bond technique, 34 138... 

In certain Instances it may be appropriate to determine the ground state wavefunction using the generalized valence-bond (GVB) technique (21). This is especially true for closed shell anions where the pair of electrons in the highest occupied molecular orbital (HOMO) may be described by the wavefunction... 

The generalized valence bond method [55] can be considered as a special APSG technique, where each geminal consists only of two spatial orbitals. 

In the last few years, the polarizable continuum model for the study of solvation has been extended to consider multideterminantal wavefunctions. Such novel techniques allow the study of the most important solvent effects on chemical reactions. In this context, the valence bond theory provides a way to analyze such effects through the transcription of the, generally, complicated multiconfigurational wavefunctions into sums of few selected classical structures, which are, in fact, more useful to understand the electron distribution rearrangement along a reaction path. In this chapter, the valence bond analysis of CASSCF wavefunctions calculated for chemical reactions in solution is discussed in details. By way of example, the results for some basic chemical processes are also reported. 

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