Application of the electron density force to chemical reactivity
作者： Christophe Morell , Paul W. Ayers , André Grand , Henry Chermette
DOI: 10.1039/C0CP02083D
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摘要: In this paper the concept of force experienced by electron density is applied to chemical reactivity. The based upon gradient a local potential. Closely related concepts such as field lines and flux are defined provide insight in time evolution molecular site also proposed. From divergence force, nucleophilic electrophilic behaviour atomic sites characterized. Finally, relations between conceptual DFT descriptors given.
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