Skip to main content
SpringerLink
Log in

Approximate energy expression in the calculation of photoelectron transition energies

  • Original Investigations
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

The possibilities of using approximate self-consistent field energy functionals to reduce computation required in calculating photoelectron transition energies is examined. Numerical results for the H2O molecule indicate that this is possible without unacceptable deterioration in accuracy of results in favourable cases.

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. McWeeny, R., Sutcliffe, B. T.: Methods of molecular quantum mechanics, 2nd edition, London: Academic Press, 1976

    Google Scholar 

  2. Pickup, B. T., Sabo, D. W., Firsht, D.: Theor. Chim. Acta (Berl.)56, 165 (1980)

    Google Scholar 

  3. Slater, J. C.: Quantum theory of atomic structure, Vol. I, page 322ff. London. McGraw-Hill 1960

    Google Scholar 

  4. McWeeny, R.: Mol. Phys.28, 1273 (1974)

    Google Scholar 

  5. Huzinaga, S.: Approximate atomic functions I, University of Alberta Technical Report, 1971

  6. Chong, D. P.: J. Chem. Phys.,61, 78 (1974).

    Google Scholar 

  7. Goscinski, O., Pickup, B. T., Purvis, G.: Chem. Phys. Lett.22, 167 (1973)

    Google Scholar 

  8. Pickup, B. T., Firsht, D.: Chem. Phys.24, 407 (1977)

    Google Scholar 

  9. Ågren, H., Svensson, S., Wahlgren, U. I.: Chem. Phys. Letters35, 336 (1975)

    Google Scholar 

  10. Hillier, I. H. Kendrick, J.: Molec. Phys.,31, 849 (1976)

    Google Scholar 

  11. Eade, R. H. A., Robb, M. A., Theodorakopoulos, G., Csizmadia, I.: Chem. Phys. Letters52, 526 (1977)

    Google Scholar 

  12. Sabo, D. W., Pickup, B. T.: to be published

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, The University, S3 7HF, Sheffield, England

    B. T. Pickup

  2. Chemistry Department, The University of British Columbia, 2036 Main Mall, University Campus, V6T 1Y6, Vancouver, British Columbia, Canada

    D. W. Sabo

Authors
  1. B. T. Pickup
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. D. W. Sabo
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Pickup, B.T., Sabo, D.W. Approximate energy expression in the calculation of photoelectron transition energies. Theoret. Chim. Acta 58, 1–8 (1980). https://doi.org/10.1007/BF00635718

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00635718

Key Words

Search

Navigation