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The Laplacian of p and chemical reactivity

Laplacian of the charge density V p(r), along with p(r) and Vp(r), serve to define the conceptual models of chemistry and they provide the necessary basis for the theoretical description of these models. The Laplacian of the charge density V p(r), as demonstrated in the two preceding chapters, plays a dominant role throughout the theory of atoms in molecules. It is shown here that the Laplacian provides a link between theory and the chemical models of geometry and reactivity that are based upon the Lewis model. [Pg.249]

In recent years, the topological analysis of the three-dimensional scalar fields [87-95], such as electron density [55, 67, 92, 95-97], the Laplacian of the electron density [68, 92], the electron localization function (ELF) [94, 98], and molecular electrostatic potential, have been widely used to discern chemical structure and reactivity. This procedure, named quanmm chemical topology (QCT) [99] has been utilized for the study of chemical stmcture and reactivity [100-106]. Since its origins, the well-known approach of the atoms in molecules quantum theory (QTAIM), has evolved to be an invaluable tool for the chemical interpretation of quantum mechanical data, which relies on the properties of the electron density p(r) when atoms interact. Excellent reviews on QTAIM methods have been published elsewhere [69, 96, 107-109]. [Pg.261]


See other pages where The Laplacian of p and chemical reactivity is mentioned: [Pg.275]    [Pg.275]    [Pg.277]    [Pg.279]    [Pg.281]    [Pg.283]    [Pg.285]    [Pg.287]    [Pg.275]    [Pg.275]    [Pg.277]    [Pg.279]    [Pg.281]    [Pg.283]    [Pg.285]    [Pg.287]    [Pg.35]    [Pg.92]    [Pg.92]    [Pg.140]   


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