Rapid estimation of charge distribution. II. Heteroatoms

A rapid method for estimating CNDO charges in large data bases using a reparameterized Del Re method has been described previously. In this article the method is extended to saturated compounds containing B, N, O, F, Si, P, S, and Cl. Good results are obtained by forcing the Del Re δo parameter for...

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Veröffentlicht in:	Journal of computational chemistry 1992-10, Vol.13 (8), p.990-996
Hauptverfasser:	Houser, John J., Klopman, Gilles
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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