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Multicenter bonding within the AIM theory |
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| Authors: | Roberto Bochicchio Robert Ponec Alicia Torre Luis Lain |
| Institution: | (1) Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina, AR;(2) Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 16502 Czech Republic, XX;(3) Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain, ES |
| Abstract: | This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis. Received: 1 June 2000 / Accepted: 11 October 2000 / Published online: 23 January 2001 |
| Keywords: | : Chemical bonding Multicenter bonds AIM theory |
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