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Ehrenfest force partitioning

Keywords Chemical reaction prediction. Conceptual density functional theory, Ehrenfest force, Electronic stress tensor, Reaction force partitioning. Quantum theory of atoms in molecules... [Pg.103]

Fig. 6 The partitioning of the hydrogen molecule into atomic regions based on the gradient of the electron density (top panel) and the Ehrenfest force (bottom panel). The stress tensor and electron density were computed with B3LYP/6-311 ++G(d,p). The vertical lines in these figures were added to show the interatomic surface more clearly... Fig. 6 The partitioning of the hydrogen molecule into atomic regions based on the gradient of the electron density (top panel) and the Ehrenfest force (bottom panel). The stress tensor and electron density were computed with B3LYP/6-311 ++G(d,p). The vertical lines in these figures were added to show the interatomic surface more clearly...
See other pages where Ehrenfest force partitioning is mentioned: [Pg.104]    [Pg.117]    [Pg.118]    [Pg.120]    [Pg.104]    [Pg.117]    [Pg.118]    [Pg.120]    [Pg.33]    [Pg.133]    [Pg.142]    [Pg.297]   
See also in sourсe #XX -- [ Pg.116 ]



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