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Recognizing a triple bond between main group atoms |
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| Authors: | José Molina Molina J A Dobado George L Heard Richard F W Bader Markku R Sundberg |
| Institution: | Grupo de Modelización y Dise?o Molecular, Instituto de Biotecnología, Campus Fuentenueva s/n, Universidad de Granada, 18071-Granada, Spain, ES Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada, CA Laboratory of Inorganic Chemistry, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), 00014 University of Helsinki, Finland, FI |
| Abstract: | The electron pair density, in conjunction with the theory of an atom in a molecule, enables one to unambiguously determine the nature of the bonding between the gallium atoms in bent HGa-GaH]2−. The Ga-Ga bonding in the dianion at the experimental bond length is found to be the result of the sharing of two electron pairs at the Hartree-Fock level of theory, the level consistent with the Lewis model of the electron pair. Received: 27 July 2000 / Accepted: 4 October 2000 / Published online: 19 January 2001 |
| Keywords: | :Ab initio calculations Bonding theory Atoms in molecules theory (AIM) Electron localization function (ELF) |
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