Application of the electron nuclear dynamics END theory to the H q HOD reaction for the reactants in their ground state is reported. A very small electronic basis is used to study the behavior of the equations of motion for this case. The results show cross sections to be too large in comparisons to
Bond-selected reaction of HOD with H atoms
โ Scribed by D.C. Clary
- Book ID
- 103036066
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 613 KB
- Volume
- 192
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Calculations of vibrationally state-selected cross sections are reported for the H+HOD+H,+OD reaction. A quantum-mechanical method is used which involves a close-coupling expansion in all three vibrational modes of HOD. It is found that initial vibrational excitation of the OH bond in HOD enhances the reaction much more than excitation of the OD bond. The distributions of vibrational states in the H, + OD products are found to be closely correlated with the degree of vibrational excitation in the HOD reactant.
๐ SIMILAR VOLUMES
We present a quasiclassical trajectory study of H + HOD ( v,, ul, Y, ) with an emphasis on how the reaction cross section and the branching between OH and OD products varies with the initial vibrational state of HOD and with relative translational energy. Comparison of the results for initial states