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Bonding Description of the Harpoon Mechanism

Authors
  • Rodriguez-Mayorga, Mauricio
  • Ramos-Cordoba, Eloy
  • Salvador, Pedro
  • Sola, Miquel
  • Matito, Eduard
Type
Published Article
Publication Date
Nov 11, 2015
Submission Date
Oct 26, 2015
Identifiers
DOI: 10.1080/00268976.2015.1121297
Source
arXiv
License
Yellow
External links

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.

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