Letter | Published:

A novel method for the calculation of energies of activation for gas reactions

Naturevolume 256pages300301 (1975) | Download Citation

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Abstract

A GENERAL method for the rapid, accurate calculation of activation energies for gas reactions would clearly be of great value. To date, full ab initio quantum mechanical calculations of reaction coordinates and potential energy surfaces have been carried out for only the simplest systems and extensions to larger ones are still some way off1. On the other hand, semi-empirical approaches2 which could perhaps deal with larger species require a good deal of accessory experimental information.

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References

  1. 1

    Laidler, K. J., Theories of Chemical Reaction Rates, 8 (McGraw Hill, New York and London, 1969).

  2. 2

    Johnston, H. S., Gas-Phase Reaction Rate Theory, 177–183 (Ronald Press, New York, 1966).

  3. 3

    Pople, J. A., Santry, D. P., and Segal, G. A., J. chem. Phys., 43, S129 (1965).

  4. 4

    Armstrong, D. R., Perkins, P. G., and Stewart, J. J. P., J. chem. Soc. A., 3654 (1971).

  5. 5

    Armstrong, D. R., Perkins, P. G., and Stewart, J. J. P., J. chem. Soc., Dalton Trans., 838 (1973).

  6. 6

    Armstrong, D. R., Perkins, P. G., and Stewart, J. J. P., J. chem. Soc., Dalton Trans., 2273 (1973).

  7. 7

    Glasstone, S., Laidler, K. J., and Eyring, H., The Theory of Rate Processes, ch. IV (McGraw-Hill, New York and London, 1941).

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Author information

Affiliations

  1. Department of Chemistry, Simon Fraser University, Burnaby, 2, British Columbia, Canada

    • THOMAS N. BELL
  2. Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, G1 1XL, UK

    • PETER G. PERKINS

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DOI

https://doi.org/10.1038/256300a0

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