The electronegativity equalization method II: applicability of different atomic charge schemes

Authors :: Bultinck, P.
Langenaeker, W.
Lahorte, W.
De Proft, F.
Geerlings, P.;
Van Alsenoy, C.
Tollenaere J.P.
Source :: Journal of Physical Chemistry A. August 29, 2002, Vol. 106 Issue 34, 7895-7901
Publication Year :: 2002
Abstract: The adaptability of various schemes for the computation of atomic charges in the electronegativity equalization method (EEM) is examined. Effective electronegativites and hardness measurements are adjusted from the different quantum chemically computed atomic charges.

Subjects :: Quantum chemistry -- Research
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