A NEW LOOK AT ELECTRON LOCALIZATION.

Savin A., Becke A. D., Flad J., Nesper R., Preuss H., Vonschnering H. G.

Max Planck Inst Festkorperforsch Heisenbergstr 1 W-7000 Stuttgart 80 Germany
Univ Stuttgart Inst Theoret Chem W-7000 Stuttgart 80 Germany
Queens Univ Dept Chem Kingston K7l 3n6 Ontario Canada

Bonds and lone electron pairs can be made "visible" when the electron density distribution is used to calculate the electron localization function (ELF). This paper presents a computer-graphics image of ELF in colors which represent the extent of the localization (at the right a black-and-white picture of N2).
 

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 30 409-412, 1991.


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