The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the HohenbergaKohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.Here, we merely note that there are a number of desirable features for our model: ac The problem of having sufficient data to fit does not ... The model gives a unique answer in the limit of an infinite basis set. whereas density matrix fitting methods do not [ 10, 11 ]. ... In other words, a#39;quantum knowledgea#39; is built into the model.

Title | : | Electron, Spin and Momentum Densities and Chemical Reactivity |

Author | : | Paul G. Mezey, Beverly E. Robertson |

Publisher | : | Springer - 2000-04-30 |

Continue