A simple measure of electron localization in atomic and molecular systems
โ Scribed by Becke, A. D.; Edgecombe, K. E.
- Book ID
- 115440706
- Publisher
- American Institute of Physics
- Year
- 1990
- Tongue
- English
- Weight
- 608 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.458517
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๐ SIMILAR VOLUMES
The Jastrow-Feenberg functional variation method is applied to study electron correlations in atomic systems. The density and pair distributions of electrons are calculated by solving Euler-Lagrange equations for the pair distribution functions. From the calculated pair distributions, we examine the
A previously developed method for calculating atomic charge in neutral molecules is modified so as to account for charged molecular species. The method is based on the orbital electronegativity (EN) concept and utilizes an EN equalization principal. Since only one linear equation is required per bon