Bader’s topological analysis

An analysis of the topological characteristics of electron density was performed for the studied Sarin-magnesium oxide complexes following Bader s Atoms in Molecules Theory (AIM).82 This analysis can be used to characterize hydrogen bonding solely from the charge density. There have been formulated several effects... 

Bader s density-based topological theory [7] of Atoms in Molecules (AIM) has become a standard interpretive tool of electronic structure studies. There are obvious reasons for the popularity of this method it provides—on a firm physical basis—a relatively simple, real-space analysis of atomic interactions. Most importantly, the method is applicable to both theoretical and experimental EDs. 

Bader s theory, based upon the topological analysis of the electron density, is now nsed to describe many different types of compounds [37-39]. The phosphonic acid derivatives [40,41] are among these, hi our group the Atoms in Molecules Theory has also been used in the field of intermolecular interactions [42,43] and transition metal complexes [44,45],... 

The alternative approach is to count the number of electrons in an atom s space. The question is how to define the volume an individual atom occupies within a molecule. The topological electron density analysis (sometimes referred to as atoms-in-molecules or AIM) developed by Bader uses the electron density itself to partition molecular space into atomic volumes. 

R. F. W. Bader, T. T. Nguyen-Dang, and Y. Tal, Rep. Progr. Phys., 44, 893 (1981). The Topological Theory of Molecular Structure. R. F. W. Bader, Atoms in Molecules, Oxford University Press, Oxford, 1990. See also, S. M. Bachrach, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 171-227. Population Analysis and Electron Densities from Quantum Mechanics. 

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