| Popis: |
Molecular orbital theory and its fragment orbital approach allow computational chemists to analyze complicated wavefunctions using familiar and highly intuitive concepts of chemical bonding. In this chapter, we discuss electronic structure descriptors such as atomic charges, molecular orbital compositions, 2- and multi-center bond orders as tools for the analysis of chemical bonding in organic and inorganic compounds. Further, we demonstrate the usage of an approach of building wavefunctions of multi-component systems from fragment wavefunctions in different problems of the molecular orbital analysis. This approach can be applied to answer questions ranging from evaluation of contributions to the total electronic interaction energy from individual pairs of orbital interactions to the valence description in redox noninnocent complexes. Calculation of these electronic structure descriptors is done using wavefunctions obtained from common quantum mechanical software packages, thus, greatly simplifying this analysis. |
