Journal
MONATSHEFTE FUR CHEMIE
Volume 136, Issue 6, Pages 855-879Publisher
SPRINGER WIEN
DOI: 10.1007/s00706-005-0297-8
Keywords
bonding; electronic structure; localization function; topological analysis
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The purpose of the topological theory of Chemical Bonding is to provide a mathematical bridge between chemical concepts, such as bonds and lone pair, and rigorous Quantum Mechanics. The theory of dynamical systems enables to achieve a partition of the geometrical molecular space into basins of attractors bearing a chemical significance. A one to one correspondence is established between these basins and the chemical objects used to describe the bonding. The definition of population operators gives access to quantitative information and provides a firm basis for the concept of mesomery.
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