Modern Theoretical Methods of the Analysis of Molecular Electron Structure

Page: 323

R. Ponec

Institute of Chemical Processes, Academy of Sciences of the Czech Republic, Prague

Keywords: molecular structure, chemical bond, pair population analysis, analysis of domain averaged Fermi holes


The paper systematically surveys the results of new original methods for the analysis of molecular electron structure invented during past few years at the author’s laboratory. The primary source of the structural information for both of the methods under study, namely the pair population analysis and the analysis of the domain averaged Fermi holes, is the pair density as the simplest quantity describing the behavior of electron pairs at microscopic level. The output of the pair population analysis is represented by numerical values of bond indices that allow one to directly transform the structural information inherently hidden in the abstract wave function into classical structural formula. On the other hand, the analysis of the domain averaged Fermi holes provides appealing visual description of molecular structure in terms close to classical chemical thinking and its main potential lies in the application to molecules with nontrivial bonding pattern such as multicenter bonding, direct metal-meta bonding, hyper-valence etc.


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