Electron-Pair Distribution in Chemical Bond Formation

M. Rodríguez-Mayorga, M. Via-Nadal, M. Solà, J.M. Ugalde, X. Lopez, E. Matito

Research output: Contribution to JournalArticleAcademicpeer-review


© 2018 American Chemical Society.The chemical formation process has been studied from relaxation holes, Δh(u), resulting from the difference between the radial intracule density and the nonrelaxed counterpart, which is obtained from atomic radial intracule densities and the pair density constructed from the overlap of the atomic densities. Δh(u) plots show that the internal reorganization of electron pairs prior to bond formation and the covalent bond formation from electrons in separate atoms are completely recognizable processes from the shape of the relaxation hole, Δh(u). The magnitude of Δh(u), the shape of Δh(u) u < Req, and the distance between the minimum and the maximum in Δh(u) provide further information about the nature of the chemical bond formed. A computational affordable approach to calculate the radial intracule density from approximate pair densities has been also suggested, paving the way to study electron-pair distributions in larger systems.
Original languageEnglish
Pages (from-to)1916-1923
JournalJournal of Physical Chemistry A
Issue number7
Publication statusPublished - 22 Feb 2018
Externally publishedYes


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