We recently investigated some features of atomic-electron distributions which are products of atomic orbitals without linear redundancies. Then, the atomic-electron distributions were employed as expansion functions of molecular charge distributions in the three-center expansion method for electron
Molecular electron pair distributions and electron repulsion energies
โ Scribed by Martin Breitenstein; Hermann Meyer; Armin Schweig
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 727 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A new systematic way of constructing auxiliary basis functions for approximating the evaluation of electron repulsion integrals is proposed and applied to SCF and MCSCF wavefunction calculations. In the approximation, the one-electron density is expanded in terms of a linear combination of atomic el
## Abstract The reduction of the electronic Schrodinger equation or its calculating algorithm from 4__N__โdimensions to a (nonlinear, approximate) density functional of three spatial dimension oneโelectron density for an __N__โelectron system, which is tractable in the practice, is a long desired g
## Abstract In this study, the two small molecules HS(CH)(CH~2~), **1**, and F(CH)~4~F, **2**, are presented, which yield different chemical interpretations when __one and the same__ density is interpreted either by means of Natural Bond Orbital and subsequent Natural Resonance Theory application o