It is argued that the most appropriate definition of the local temperature T(r) for the ground state of an electronic system is provided by the formula 3/2ρ(r)kT(r)=1/8[Formula Presented][(∇[Formula Presented]⋅∇[Formula Presented])/[Formula Presented]], where ρ(r) is the total electron density and the [Formula Presented] are Kohn-Sham orbital densities. T(r) is everywhere non-negative. For atoms, T(r) is nearly stepwise constant. T(r) behaves very much like the Politzer average local ionization energy index. Accordingly, T(r) measures reactivity toward attack by an electron-attracting reagent. Exchange energies and Compton profiles are calculated for several atoms using this definition of the local temperature.
|Number of pages||5|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|Publication status||Published - Jan 1 1996|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics