Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH → H2O + D

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Science  22 Jul 2011:
Vol. 333, Issue 6041, pp. 440-442
DOI: 10.1126/science.1205770

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Quantum dynamical theories have progressed to the stage in which state-to-state differential cross sections can now be routinely computed with high accuracy for three-atom systems since the first such calculation was carried out more than 30 years ago for the H + H2 system. For reactions beyond three atoms, however, highly accurate quantum dynamical calculations of differential cross sections have not been feasible. We have recently developed a quantum wave packet method to compute full-dimensional differential cross sections for four-atom reactions. Here, we report benchmark calculations carried out for the prototypical HD + OH → H2O + D reaction on an accurate potential energy surface that yield differential cross sections in excellent agreement with those from a high-resolution, crossed–molecular beam experiment.

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