Abstract
A great deal of useful information, for example reaction rates, product state distributions and insights into reaction mechanisms can be obtained from the theoretical study of chemical reactions. Such research is of fundamental importance for the modelling of processes occurring in combustion and in the atmosphere. As the first step in such studies, it is often necessary to obtain highly accurate global potential-energy surfaces (PESs), or at least definitive information about the height of reaction barriers and reaction energies.
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Dobbyn, A.J., Knowles, P.J. (1999). Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_26
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DOI: https://doi.org/10.1007/978-1-4615-4873-7_26
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