Journal
MOLECULAR PHYSICS
Volume 114, Issue 7-8, Pages 1345-1355Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2015.1121297
Keywords
Chemical bonding; harpoon mechanism; excited states; ionic bond; QTAIM
Funding
- MINECO projects [CTQ2014-52525-P, CTQ2014-54306-P]
- Basque Country Consolidated Group Project [IT588-13]
- FEDER grant (European Fund for Regional Development) [UNGI10-4E-801]
- Generalitat de Catalunya [2014SGR931]
- Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
- Generalitat de Catalunya (ICREA)
- [FPU13/00176]
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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 recognise the harpoon mechanism. To this aim, we study the bond formation mechanism in a series of diatomic molecules. In all studied electron reorganisation 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 place 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 localisation 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 reorganisation process.
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