Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

Nuclear-electron attraction energy between two givenatoms

Definition:

A – given atomic species

B – another atomic species

P- density matrix elements over atomic basis {}

ZB - charge of atomic nucleus, B

RiB - distance between the electron and atomic nucleus, B

 - electron-nuclear attraction integrals on atomic basis {}

Reference:

  1. E. Clementi, Computational Aspects of Large Chemical Systems, Springer Verlag, New York, 1980

 

 
       
       
   
 
   
University of Florida 2001.
All rights reserved