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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BELL, T., PERKINS, P. A novel method for the calculation of energies of activation for gas reactions. Nature 256, 300–301 (1975). https://doi.org/10.1038/256300a0
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DOI: https://doi.org/10.1038/256300a0
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