Modeling of the mutual molecular polarization with an electronegativity equalization approach
- Universitaet Hannover (Germany)
A model for the mutual polarization of two approaching molecules is proposed, exploiting the principle of electronegativity equalization. The deformation of the electronic density of one molecule is the response to the perturbation of its chemical potential due to the electrostatic potential of the other molecule. The electronic densities, the density deformations, and the electrostatic potentials of both molecules are described with a previously developed asymptotic density model (ADM). The ADM model allows a partitioning of all relevant properties in terms of atomic quantities. The perturbation of the chemical potential is given in atomic resolution, and the change of the electronic density is represented in terms of atomic charges. A hardness tensor, which determines the changes of the atomic chemical potentials due to the changes of the atomic charges, is modeled consistently with the ADM and earlier approaches. The results of the model, the changes of atomic charges within the molecules due to their mutual interaction, are compared with the changes of atomic charges obtained from population analysis of ab initio calculations. 31 refs., 7 figs., 3 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 494193
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 56, Issue 5; Other Information: PBD: 5 Dec 1995
- Country of Publication:
- United States
- Language:
- English
Similar Records
Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited
Periodic Hartree-Fock study of siliceous mordenite