ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Fluctuation formulas for the external potential v(r) are introduced in a modified Legendre-transformed representation of the density functional theory of electronic structure (isomorphic ensemble). A new (nuclear/geometric) reactivity index h(r), having the same status as the electronic Fukui function in the canonical ensemble, is thereby identified, h(r)=(1/N)[δμ/δσ(r)]N,T=(1/kT) [〈μ⋅v(r)〉−〈μ〉〈v(r)〉], where μ is the electronic chemical potential, σ is the shape factor of the electron density distribution, N is the number of electrons, 〈...〉 denotes the ensemble average of a quantity, and 〈v(r)〉 is the ensemble averaged external potential. This new local quantity is shown to be an inverse of the local softness, and to provide a useful definition of a local hardness. © 1995 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.470165
Permalink