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À propos de : On the Physical Meaning of Bond Indices from the Population Analysis of Higher OrderDensities        

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  • On the Physical Meaning of Bond Indices from the Population Analysis of Higher OrderDensities
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  • In this study, the physical meaning and mutual relations of multicenter bond indices arising from variouspopulation analysis schemes is analyzed and discussed. The reported relations were numerically tested at abinitio SCF level on a series of molecules involving the representatives of systems with classical two-centertwo-electron (2c-2e) bonds as well as three-center two-electron (3c-2e) and three-center four-electron (3c-4e)bonds. The results show that the generalized population analyses are very suitable tools for detecting thepresence and localization of multicenter bonding in moleclues.
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