Atom-in-Molecule Analysis

The individual gauges for atoms in molecules (IGAIM) method is based on Bader s atoms in molecules analysis scheme. This method yields results of comparable accuracy to those of the other methods. However, this technique is seldom used due to large CPU time demands. 

Camparing Charge Methods Atoms in Molecules Analysis... 

Exercise 8.6 Allyl cation Atoms-in-Molecules analysis 0 55 44.7... 

Popelier, P.L.A. (1996) MORPHY, a program for an automated Atoms in Molecules Analysis, Comput. Phys. Comm., 93,212. 

A fourth type of approach relies on analyzing the overall electron density, rather than the density contributed by individual orbitals. A particularly popular analysis of this type is the atoms in molecules analysis (AIM).6 Variation of the density through space can be shown to map onto the bonding pattern. The presence of a bond between two atoms is revealed by the presence of a saddle point, or bond critical point, in the density near the bond midpoint. 

I. Alkorta, J. Elguero, An atoms in molecules analysis of the differences between meso and chiral forms of oxirane and cyclobutene derivatives. Chem. Phys. Lett. 417, 367-370 (2006)... 

P. Lipkowski et al., Properties of the halogen-hydride interaction An ab initio and atoms in molecules analysis. J. Phys. Chem. A 110, 10296-10302 (2006)... 

Koch and Popelier [161] later used an atoms in molecules analysis to suggest that an internal CH- - -O bond was instrumental in the geometry... 

A. Vila, R. A. Mosquera. Quantum theory of atoms in molecules analysis on the conformation preferences of vinyl alcohol and related ethers. J. Phys. Chem. A 109, 6985-6989 (2005). 

---