An Introduction to the Electronic Structure of Atoms and Molecules

Dr. Richard F.W. Bader
Professor of Chemistry / McMaster University / Hamilton, Ontario

1.  The Nature of the Problem
2.  The New Physics
3.  The Hydrogen Atom
4.  Many-Electron Atoms
5.  Electronic Basis for the Properties of the Elements
6. The Chemical Bond
    An Electrostatic Interpretation of the Chemical Bond
    The Effect of the Pauli Principle on Chemical Binding
    The Quantum Mechanical Explanation of Valency
    Molecular Geometry
    Literature References
7.  Ionic and Covalent Binding
8.  Molecular Orbitals
Table of Contour Values

Literature references


The  electrostatic  method  used  in  this  book  for  the  interpretation  of chemical binding is based on the Hellmann-Feynman theorem. The theorem was proposed independently by both H. Hellmann and R. P. Feynman. Feynman's account of the theorem anticipates many of the applications to chemistry including the electrostatic interpretation of van der Waals forces. R. P. Feynman, Phys. Rev. 56, 340 (1939).
2. The wave functions used in the calculation of the density distributions for H2 were determined by G. Das and A. C. Wahl, J. Chem. Phys. 44, 87 (1966). These wave functions include configuration interaction and hence provide suitable descriptions for the H2 systems for large values of the internuclear separation. The wave functions for He2 are from N. R. Kestner, J. Chem. Phys. 48, 252 (1968).