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Authors
Rio, Carolina
Advisor(s)
Abstract(s)
The reaction of electronically excited oxygen atoms with ground state molecular hydrogen, H2(X1Σ+g), is known to play an important role in the atmospheric chemistry and combustion processes, and it has been the subject of extensive experimental and theoretical work over the past decade.
Description
We have studied the isotopic branching ratio of the title reaction using quasiclassical trajectory methods (QCT) on the BR potential energy surface (PES)[2]. Those results predict a value close to 2 which is higher than the direct experimental measurements. For further access the dynamics of the reaction O(1D)+ HD, in this work we present also a preliminary quantum mechanical study results.
Keywords
Isotopic effect