Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities

The Fermi holes are presented as a new means of analysis and visualisation of molecular structure. Based on these quantities it is possible to get clear and highly visual insight into the structure of molecular fragments (functional groups) even in molecules with complex bonding patterns like multicenter bonding, hypervalence, etc. In addition to allowing the detection and localization of multicenter bonding, the new approach also brings some new interesting possibilities for the quantitative evaluation of molecular similarity. This revised version was published online in July 2006 with corrections to the Cover Date.