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• W2225505834 startingPage "1345" @default.
• W2225505834 abstract "The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for chemical bonding descriptors and can be used to assess new bonding descriptors on its ability to recognize the harpoon mechanism. To this aim, we study the bond formation mechanism in a series of diatomic molecules. In all studied electron-reorganization mechanisms, the maximal electron-transfer variation point along the bond formation path occurs when about half electron has been transferred from one atom to another. If the process takes places through a harpoon mechanism, this point of the reaction path coincides with the avoided crossing. The electron sharing indices and one-dimensional plots of the electron localization function and the Laplacian of the electron density along the molecular axis can be used to monitor the bond formation in diatomics and provide a distinction between the harpoon mechanism and a regular electron-reorganization process." @default.
• W2225505834 created "2016-06-24" @default.
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• W2225505834 date "2015-12-16" @default.
• W2225505834 modified "2023-10-16" @default.
• W2225505834 title "Bonding description of the Harpoon mechanism" @default.
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• W2225505834 doi "https://doi.org/10.1080/00268976.2015.1121297" @default.
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