The Ghosh-Berkowitz-Parr macroscopic thermodynamic description of an electronic ground state is reviewed. The information entropy defined in this theory is calculated for several atoms using Hartree-Fock and double-zeta wave functions. It is shown that the information entropy is a measure of wave function quality provided that a particularly preferred definition of the local kinetic energy density is implied.
|Number of pages||5|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - 1996|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry