The Ehrenfest force field: A perspective based on electron density functions

The topology of the Ehrenfest force field (EhF) is investigated as a tool for describing local interactions in molecules and intermolecular complexes. The EhF is obtained by integrating the electronic force operator over the coordinates of all but one electron, which requires knowledge of both the e...

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Veröffentlicht in:	The Journal of chemical physics 2023-12, Vol.159 (23)
Hauptverfasser:	Mortera-Carbonell, Aldo J., Francisco, Evelio, Martín Pendás, Ángel, Hernández-Trujillo, Jesús
Format:	Artikel
Sprache:	eng
Schlagworte:	Asymptotic properties Basins Critical point Divergence Electron density Electrons Hydrogen Isomerization Mathematical analysis Molecular structure Operators (mathematics) Physics Tensors Topology
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