Item
Ministerio de EconomÃa y Competitividad (Espanya) | |
RodrÃguez Mayorga, Mauricio
Ramos-Cordoba, Eloy Salvador Sedano, Pedro Solà i Puig, Miquel Matito i Gras, Eduard |
|
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 This research has been funded by the MINECO projects CTQ2014-52525-P and CTQ2014-54306-P, the Basque CountryConsolidatedGroup ProjectNo. IT588-13, the FEDER grant UNGI10-4E-801 (European Fund for Regional Development), the Generalitat de Catalunya (project number 2014SGR931, Xarxa de Referència en QuÃmica Teòrica i Computacional, and ICREA 2014 prize to M.S.) and the predoctoral fellowship FPU13/00176. Excellent service by the Centre de Serveis CientÃfics i Acadèmics de Catalunya (CESCA) and technical and human support provided by SGI/IZO-SGIker UPV/EHU are gratefully acknowledged |
|
http://hdl.handle.net/2072/299127 | |
eng | |
Taylor and Francis | |
Tots els drets reservats | |
Enllaços quÃmics
Chemical bonds QuÃmica de l’estat excitat Excited state chemistry |
|
Bonding description of the Harpoon mechanism | |
info:eu-repo/semantics/article | |
Recercat |