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Bonding description of the Harpoon mechanism

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 Química Teòrica i Computacional, and ICREA 2014 prize to M.S.) and the predoctoral fellowship FPU13/00176. Excellent service by the Centre de Serveis Científics i Acadèmics de Catalunya (CESCA) and technical and human support provided by SGI/IZO-SGIker UPV/EHU are gratefully acknowledged

info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/

Taylor and Francis

Director: Ministerio de Economía y Competitividad (Espanya)
Autor: Rodríguez Mayorga, Mauricio
Ramos Cordoba, Eloy
Salvador Sedano, Pedro
Solà i Puig, Miquel
Matito i Gras, Eduard
Data: 17 abril 2016
Resum: 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 Química Teòrica i Computacional, and ICREA 2014 prize to M.S.) and the predoctoral fellowship FPU13/00176. Excellent service by the Centre de Serveis Científics i Acadèmics de Catalunya (CESCA) and technical and human support provided by SGI/IZO-SGIker UPV/EHU are gratefully acknowledged
Format: application/pdf
Accés al document: http://hdl.handle.net/10256/13705
Llenguatge: eng
Editor: Taylor and Francis
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1080/00268976.2015.1121297
info:eu-repo/semantics/altIdentifier/issn/0026-8976
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
És part de: info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
Drets: Tots els drets reservats
Matèria: Enllaços químics
Chemical bonds
Química de l’estat excitat
Excited state chemistry
Títol: Bonding description of the Harpoon mechanism
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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