| Summary: | In the first part of this work, we perform a brief review of the ab initio quantum mechanical methods employed for describing molecular electronic structures. In this review, the conceptual fundamentals of these methods are emphasized, avoiding, as much as possible, the mathematical derivations involved in their theoretical motivation. The second part first includes a review of a methodology for interpreting the information contained in the wave function. Then, this methodology, based in the valence-bond theory, is applied for the bond classification of a family of diatomic molecules. Next, the electronic density is defined, and the theory of “Atoms in Molecules is briefly reviewed. This theory, employing the properties of the electronic density, allows a description of the characteristics of the bonds, and leads to alternative criteria for their classification, which is applied to the same family of molecules. In the last part, the two previous bond descriptions are compared, and a third alternative, based in second order density matrix, is finally reviewed and applied.
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