The Three-Center, χ-Electron Chemical Bond

A definition is proposed for the number of χ electrons x involved in a three-center bond, based upon the corresponding two-center bond indices. The number of electrons is fractionary, ranging from about 1 to somewhat more than 4 in the systems considered here. It is seen that the sign of the three-c...

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Veröffentlicht in:	Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 1994-08, Vol.49 (7), p.754-758
Hauptverfasser:	Giambiagi, Myriam S. de, Giambiagi, Mario, Herrera, Jorge
Format:	Artikel
Sprache:	eng
Schlagworte:	Active charge 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 Multicenter bond indices Physics Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.) Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models) Three-center bond
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Beschreibung
Zusammenfassung:	A definition is proposed for the number of χ electrons x involved in a three-center bond, based upon the corresponding two-center bond indices. The number of electrons is fractionary, ranging from about 1 to somewhat more than 4 in the systems considered here. It is seen that the sign of the three-center index does not depend on χ.
ISSN:	0932-0784 1865-7109
DOI:	10.1515/zna-1994-7-804