Quantum Chemistry for Physicists

  • Hans Frauenfelder
Part of the Biological and Medical Physics, Biomedical Engineering book series (BIOMEDICAL)


The laws of quantum mechanics completely determine the wave function of any given molecule, and, in principle, we can calculate the eigenfunctions and energy eigenvalues by solving Schrödinger’s equation. In practice, however, only the simplest systems, such as the hydrogen atom, have an explicit, exact solution, and for the more interesting complex systems we have to resort to approximations. It is an art to develop appropriate approximations. Depending on the purpose, many different schemes have been used, ranging from ab-initio calculations to semiempirical methods. Here we start from atomic orbitals and then show how they can be combined with molecular orbitals molecular orbital. Although we keep the discussion elementary, we will be able to understand the stability of chemical bonds, the type of wave functions involved, and the approximate energies of the various electronic states. Starting from our simple results we can get more realistic approximations by adding correction terms.


Wave Function Quantum Chemistry Molecular Orbital Atomic Orbital Pyrrole Ring 
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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  • Hans Frauenfelder
    • 1
  1. 1.Theory DivisionLos Alamos National LaboratoryLos AlamosUSA

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