An Adiabatic Capture Theory and Quasiclassical Trajectory Study of C plus NO and O plus CN on the (2)A %26apos;, (2)A %26apos;%26apos;, and (4)A %26apos;%26apos; Potential Energy Surfaces

作者：Frankcombe Terry J^*; Andersson Stefan

来源：Journal of Physical Chemistry A, 2012, 116(19): 4705-4711.

DOI：10.1021/jp3018869

The adiabatic capture centrifugal sudden approximation (ACCSA) has been applied to the C + NO and O + CN reactions, along with quasiclassical trajectory simulations. Existing global analytic fits to the potential energy surfaces of the CNO system in the (2)A%26apos;, (2)A %26apos;%26apos;, and (4)A %26apos;%26apos; electronic states have been used. Thermal rate constants for reaction in each of the electronic states have been calculated. In all cases a strong temperature dependence is evident in the calculated rate constants. The agreement between the calculated adiabatic capture and quasiclassical trajectory rate constants is excellent in some cases, but these rate constants differ considerably in other cases. This behavior is analyzed in terms of the anisotropy of the potential energy surfaces. On the basis of this analysis, we propose a new diagnostic for the reliability of ACCSA capture calculations.

• 出版日期2012-5-17