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Mulliken atomic partial charges

Definition:

ZA - atomic nuclear charge

Pkl - atomic population matrix elements

Reference:

  1. R. S. Mulliken, J. Chem. Phys.,1955 23, 1833-1840.
  2. I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976.

 
   
 
   
University of Florida 2001.
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