Theoretical study of the complex-forming CH + H2 --> CH2 + H reaction

The Journal of Physical Chemistry. a
Jordi MaynerisStephen K Gray

Abstract

The complex-forming CH + H2 --> CH2 + H reaction is studied employing a recently developed global potential energy function. The reaction probability in the total angular momentum J = 0 limit is estimated with a four-atom quantum wave packet method and compared with classical trajectory and statistical theory results. The formation of complexes from different reactant internal states is also determined with wave packet calculations. While there is no barrier to reaction along the minimum energy path, we find that there are angular constraints to complex formation. Trajectory-based estimates of the low-pressure rate constants are made and compared with experimental results. We find that zero-point energy violation in the trajectories is a particularly severe problem for this reaction.

References

Jul 23, 2004·The Journal of Chemical Physics·Shi Ying Lin, Hua Guo

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Citations

Nov 10, 2006·The Journal of Chemical Physics·Rodrigo MartínezMiguel González
Apr 17, 2008·The Journal of Chemical Physics·Jordi MaynerisMiguel González
May 27, 2008·The Journal of Chemical Physics·Jordi MaynerisMiguel González
Oct 13, 2006·The Journal of Chemical Physics·Wenfang Hu, George C Schatz
Jan 8, 2011·Physical Chemistry Chemical Physics : PCCP·Miguel GonzálezErnesto Garcia
Aug 3, 2019·The Journal of Physical Chemistry. a·Ernesto GarciaAntonio Laganà
Mar 29, 2007·The Journal of Physical Chemistry. a·Venkatesh VasudevanDavid F Davidson

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