The dynamics of the reaction between O (1D) and DH and the isotopic effect

Rio, Carolina; Brandão, J.

http://hdl.handle.net/10400.1/6767

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Authors

Rio, Carolina

Brandão, J.

Abstract(s)

The reaction O(1D) + H2  OH + H and its isotopic variants plays an important role in atmospheric chemistry and also is important in combustion chemistry. It has been taken as a prototype for insertion reactions. As a result, it has been subject of several experimental studies. Also theoretical studies of its dynamics have been carried out.

Description

In particular, we analyse the reactive cross section, the opacity function, and the differential cross sections. In this work we also study the energy distribution of the products for the O(1D) + DH reaction. We also analyse the H/D ratio, H/D, where there are larger divergences between the results from different potential energy surfaces and experiment. The agreement found between our QCT results [3,4,5] and experiment reinforces the accuracy of the H2O potential energy surface used.