AIM “atoms in molecules

AIM (atoms in molecules) a population analysis technique AMI (Austin model 1) a semiempirical method... 

Langeland and Werstuik <2003CJC525> used ab initio and AIM (atoms-in-molecules) methods to study the structures and reactivity of various phosphate ozonides. Activation energies of the bicyclic complexes (4-ethyl-l-phospha-2,6,7-trioxabicyclo[2.2.2]octane ozonide, l-phospha-2,6,7-trioxabicyclo[2.2.2]octane ozonide, and 1-phos-pha-2,8,9-trioxadamantane ozonide) were found to be significantly higher than the monocyclic structures studied. 

A absorbance area Helmholtz energy mass number AIM atoms in molecules (method)... 

AIM atoms in molecules An analysis of the critical points of the molecular elec-... 

The complexes of metal cations Fe, Co, NF+, and with guanine tetrads (G ) of C, and symmetry) were studied in [100]. The system contained two water molecules above and under the G -cation plane, with six-coordinated metal ion. G -Co and G -Cu being open shell species were treated using unrestricted method UB3LYP and 6-3 lG(d) basis set. BSSE (Basis Set Superposition Error) correction was evaluated according to the counterpoise method of Boys and Bemardi [101]. Bader s AIM (atoms in molecules) theory [102] was applied to determine a strong hydrogen bond [103]. The main conclusiorrs were as follows ... 

Visualization of the nature of these Ti-Co bonds was most persuasively achieved by the representation of the ELF isosurface in relation to the AlM-boundary (AIM = atoms in molecules) surface between the two complex fragments bound to each other (Figure 4.4). The metal-met2d bond electron pair localization domain - being disk-shaped - and very close to the separating surface between the metal atoms is essentially concentrated on the side of the Co atom and, thus, is mainly in the atomic domain of that met2d atom toward which the bond is polarized. 

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