Special Articles

Quantum Theory of Chemical Reaction Dynamics

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Science  20 Mar 1998:
Vol. 279, Issue 5358, pp. 1879-1882
DOI: 10.1126/science.279.5358.1879

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It is now possible to use rigorous quantum scattering theory to perform accurate calculations on the detailed state-to-state dynamics of chemical reactions in the gas phase. Calculations on simple reactions, such as H + D2 → HD + D and F + H2→ HF + H, compete with experiment in their accuracy. Recent advances in theory promise to extend such accurate predictions to more complicated reactions, such as OH + H2 → H2O + H, and even to reactions of molecules on solid surfaces. New experimental techniques for probing reaction transition states, such as negative-ion photodetachment spectroscopy and pump-probe femtosecond spectroscopy, are stimulating the development of new theories.

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