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Calculated electron distribution for tetrafluoroterephthalonitrile (TFT)

✍ Scribed by B. Delley

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
754 KB
Volume
110
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

Novel expressions for electronic density
Novel expressions for electronic density distribution calculations
✍ T. ZΜ†ivkoviΔ‡; N. TrinajstiΔ‡ πŸ“‚ Article πŸ“… 1968 πŸ› Elsevier Science 🌐 English βš– 236 KB

## Novel expressions far electronic density distribution calculations have been derived. The derivation is based on the requirement that the center of charge is not removed. It is shown that tc the first approximation this requirement coincides with Mulliken analysis.

Observed and Calculated Electron-Density
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The difference electron density of a molecule is defined as the difference between the total molecular electron density and the superposed atomic densities of the atoms of which the model considered is composed. [3] The experimental difference densities have been averaged over the two independent m