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Acta Physica Hungarica

, Volume 59, Issue 3–4, pp 339–346 | Cite as

Molecular symmetry in AB initio calculations. IV

Integrals vanishing due to the symmetry
  • F. Bartha
  • E. Kapuy
  • C. Kozmutza
  • Zs. Ozoróczy
Atomic and Molecular Physics
  • 12 Downloads

Abstract

In this paper of the series the integrals vanishing due to the symmetry properties of the given system are investigated. It is pointed out that using a simple algorithm the number of zero integrals can easily be determined without any integral calculation. For related systems, furthermore, the number of zeros can be calculated in an additive way.

Keywords

Symmetry Property Symmetry Operation Molecular Symmetry Zero Integral Quantum Theory Group 
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References

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    E. Kapuy and F. Török, Quantum Theory of Atoms and Molecules, Akadémiai Kiadó, Budapest, 1975.Google Scholar
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    F. Bartha, E. Kapuy and C. Kozmutza, Acta Phys. Hung.,58, 219, 1985; F. Bartha and C. Kozmutza, Acta Phys. Hung.,58, 227, 1985; F. Bartha, E. Kapuy and C. Kozmutza, Acta Phys. Hung.,59, 333, 1986.Google Scholar

Copyright information

© with the authors 1986

Authors and Affiliations

  • F. Bartha
    • 1
  • E. Kapuy
    • 1
    • 2
  • C. Kozmutza
    • 2
  • Zs. Ozoróczy
    • 2
  1. 1.Department of theoretical PhysicsJózsef Attila UniversitySzegedHungary
  2. 2.Quantum Theory Group, Physics InstituteTechnical UniversityBudapestHungary

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