Topological Analysis of the Electron Density Distribution in Perturbed Systems. I. Effect of Charge on the Bond Properties of Hydrogen Fluoride
β Scribed by Espinosa, Enrique; Alkorta, Ibon; Mata, Ignasi; Molins, Elies
- Book ID
- 121390036
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 268 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut
## Abstract Effective core potential (ECP) and fullβelectron (FE) calculations for MoS~4~^β2^, MoO~4~^β2^, and MoOCl~4~ compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for Moο£ΏL bonds (L = S, O, C