Browsing by Author "Johnson, Paul A."

Now showing items 1-3 of 3

    • Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (American Chemical Society, 2013)
      A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ...
    • How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (ACS, 2013)
      A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...
    • How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States 
      Bultinck, Patrick; Cárdenas Valencia, Carlos; Fuentealba Rosas, Patricio; Johnson, Paul A.; Ayers, Paul W. (American Chemical Society, 2014)
      A system in a spatially (quasi-)degenerate ground state responds in a qualitatively different way to a change in the external potential. Consequently, the usual method for computing the Fukui function, namely, taking ...