Comparison between Accurate Ab Initio and Electron Gas Potential Energy Surfaces

  • M. C. van Hemert
Chapter
Part of the The Jerusalem Symposia on Quantum Chemistry and Biochemistry book series (JSQC, volume 14)

Abstract

The ab initio calculation of the interaction energy with an accuracy sufficient to reproduce many experimental observations appears to be possible only for systems with very few electrons. The recent potential energy surfaces for the He-H2[1] and H2-H2 [2] systems obtained by Meyer and coworkers, clearly form a landmark. For systems with more electrons there are many difficulties to overcome. A commom problem in all ab initio calculations is the computer time, needed for integral evaluation, that goes up with the fourth power of the size of the basis set, which is itself more or less proportional to the number of electrons in the system.

Keywords

Interaction Energy Order Energy Zeroth Order Wave Function Exchange Perturbation Theory Order Wave Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Springer Science+Business Media Dordrecht 1981

Authors and Affiliations

  • M. C. van Hemert
    • 1
  1. 1.Gorlaeus Laboratories, department of Physical ChemistryUniversity of LeidenLeidenThe Netherlands

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