Chemical hardness in density functional theory Academic Article uri icon

abstract

  • Variations of the chemical hardness and other global molecular quantities are considered in ''pure-state'' density functional theory. It is found from symmetry considerations that the hardness is an extremum with respect to symmetry breaking variations about a symmetric configuration of the nuclei. The relation of this result to the principle of maximum hardness is discussed.

publication date

  • January 1, 1995