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Ab initio potential energy surface of CH and reaction dynamics of H + CH+

, : Ab initio potential energy surface of CH and reaction dynamics of H + CH+. Physical Chemistry Chemical Physics 13(21): 10285-10294

This work presents a new ground state potential energy surface (PES) for CH. The potential is tested using quasi classical trajectory (QCT) and quantum reactive scattering methods for the H + CH(+) reaction. Cross sections and rate coefficients for all reaction channels up to 300 K are calculated. The abstraction rate coefficients follow the expected slightly decreasing behaviour above 90 K, but have a positive gradient with lower temperatures. The inelastic collision and exchange reaction rate constants are increasing monotonically with temperature. The rate coefficients of the exchange reaction differ significantly between QCT and quantum reactive scattering, due to intrinsic shortcomings of the QCT final state distributions.


PMID: 21503351

DOI: 10.1039/c1cp20212j

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