Datensatz

Zusammenfassung

The recent remarkable development of the chemical bonding analysis in position space is originating from the need to analyze and understand atomic interactions and arrangements in chemical systems, which cannot be intuitively described by simple classical valence rules. Especially, it was shown to be very useful in interpretation of chemical substances with the low number of electrons in the last shell per atom, like intermetallic compounds. Since recently, bonding analysis in position space has also in solids at its disposal a large (rather complete) toolbox, allowing all mathematical and logical operations necessary for, evaluation of the atomic charges and charge transfer between the atoms, detection and visualization of the interaction between two and more atoms, evaluation of its polarity, i.e. mixture of ionicity and covalency, quantization of the bond type and bond order, and—finally—calculation of the energetic characteristics of interatomic bonds.