Skip to main content
SpringerLink
Log in
Book cover

Excited States in Organic Chemistry and Biochemistry pp 419–429Cite as

Non Empirical Calculations of Excited States of Large Molecules by the Method of Improved Virtual Orbitals

  • Conference paper

  • 22 Accesses

Part of the book series: The Jerusalem Symposia on Quantum Chemistry and Biochemistry ((JSQC,volume 10))

Abstract

Within the Hartree-Fock approximation a closed shell system of 2n electrons is described by n occupied orbitals. In addition, a set of unoccupied orbitals (virtual orb.) is obtained. According to the theorem of Koopmans the negative energies of the occupied orbitals approach the ionisation energies.

This is a preview of subscription content, log in via an institution.

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   169.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD   219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD   219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. W.J.Hunt and W.A.Goddard, Chem.Phys.Lett. 3, 414 (1969)

    Google Scholar 

  2. S.Huzinaga and C.Arnau, J.Chem.Phys. 54, 1948 (1971)

    Google Scholar 

  3. S.Huzinaga, J.Chem.Phys. 42, 1293 (1965)

    Google Scholar 

  4. Atomic Energy Levels,Vol I,US Department of Commerce, Washington,1949

    Google Scholar 

  5. K.Hirao and S.Huzinaga, Chem.Phys.Lett. 45, 55 (1977)

    Google Scholar 

  6. H.Preuss, Zeitschr.f.Naturforschg. 20a, 1290 (1965)

    Google Scholar 

  7. W.A.Lathan,W.J.Hehre,L.A.Curtiss and J.A.Pople, J.Am. Chem.Soc. 93, 6377 (1971)

    Google Scholar 

  8. B.Mely and A.Pullman, Theoret.chim.Acta(Berl.)13,278 (1969)

    Article  CAS  Google Scholar 

  9. R.J.Buenker,S.D.Peyerimhoff and W.E.Kammer, J.Chem. Phys. 55, 814 (1971)

    Google Scholar 

  10. T.H.Dunning,W.J.Hunt and W.A.Goddard, Chem.Phys.Lett. 4, 147 (1969)

    Google Scholar 

  11. R.J.Buenker,S.Shih and S.D.Peyerimhoff, Chem.Phys.Lett. 44, 385 (1976)

    Google Scholar 

  12. S.D.Peyerimhoff and R.J.Buenker, Theoret.chim.Acta (Berl.)19,1(1970)

    Article  CAS  Google Scholar 

  13. J.DelBene and H.H.Jaffe, J.Chem.Phys. 49, 1221 (1968)

    Google Scholar 

  14. Y.Staemmler, Theoret.chim.Acta(Berl). 31, 49 (1973)

    Google Scholar 

  15. J.H.Meadows and H.F.Schaefer III, J.Am.Chem.Soc. 98, 4383 (1976)

    Google Scholar 

  16. R.Ditchfield, W. J.Hehre and J.A.Pople, J.Chem.Phys. 54, 724 (1971)

    Google Scholar 

  17. P.F.Zittel,G.B.Ellison,S.V.O’Neil,E.Herbst,W.C. Lineberger and W.P.Reinhardt, J.Am.Chem.Soc. 98, 3731 (1976)

    Article  CAS  Google Scholar 

  18. J.B.Collins,J.D.Dill,E.D.Jemmis,Y.Apeloig,P.v.R. Schleyer,R.Seeger and J.A.Pople, J.Am.Chem.Soc. 98, 5419 (1976)

    Article  CAS  Google Scholar 

  19. J.D.Dill and J.A.Pople, J.Chem.Phys. 62, 2921 (1975)

    Google Scholar 

  20. W.R.Wadt and W.A.Goddard, Chem.Phys. 18, 1 (1976)

    Google Scholar 

  21. L. S. Cederbaum, Theoret.chim. Acta(Berl.)31,239(1973)

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut für Theoretische Chemie, Universität Stuttgart, W. Germany

    R. Janoschek

Authors
  1. R. Janoschek
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Institut de Biologie Physico-Chimique (Fondation Edmond de Rothschild), Université Pierre et Marie Curie (Paris VI), 13 rue P. et M. Curie, Paris 5e, France

    Bernard Pullman

  2. Hadassah Medical School, The Hebrew University, Jerusalem, Israel

    Natan Goldblum

Rights and permissions

Reprints and permissions

Copyright information

© 1977 Springer Science+Business Media Dordrecht

About this paper

Cite this paper

Janoschek, R. (1977). Non Empirical Calculations of Excited States of Large Molecules by the Method of Improved Virtual Orbitals. In: Pullman, B., Goldblum, N. (eds) Excited States in Organic Chemistry and Biochemistry. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 10. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1273-7_37

Download citation

  • DOI: https://doi.org/10.1007/978-94-010-1273-7_37

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-1275-1

  • Online ISBN: 978-94-010-1273-7

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation