Ab Initio Calculations on Small Molecules

  1. I. Prigogine3 and
  2. Stuart A. Rice4
  1. J. C. Browne1 and
  2. F. A. Matsen2

Published Online: 14 MAR 2007

DOI: 10.1002/9780470143735.ch4

Advances in Chemical Physics, Volume 23

Advances in Chemical Physics, Volume 23

How to Cite

Browne, J. C. and Matsen, F. A. (2007) Ab Initio Calculations on Small Molecules, in Advances in Chemical Physics, Volume 23 (eds I. Prigogine and S. A. Rice), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470143735.ch4

Editor Information

  1. 3

    University of Brussels, Brussels, Belgium

  2. 4

    Department of Chemistry, The James Franck Institute, The University of Chicago, Chicago, Illnois

Author Information

  1. 1

    Departments of Computer Science and Physics, The University of Texas, Austin, Texas

  2. 2

    Departments of Chemistry and Physics, The University of Texas, Austin, Texas

Publication History

  1. Published Online: 14 MAR 2007
  2. Published Print: 1 JAN 1973

ISBN Information

Print ISBN: 9780471699279

Online ISBN: 9780470143735

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Keywords:

  • hamiltonian organization;
  • helium molecule;
  • lithium hydride;
  • repulsive potential curve;
  • ionization potential

Summary

This chapter contains sections titled:

  • Introduction

  • The Hamiltonian and Computational Organization

  • The Helium Molecule and Molecule Ion

  • Some Properties of Lithium Hydride

  • Summary and Prognosis

  • Appendix A. New Techniques for Computation