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
OH/OD bond breaking selectivity in hod photodissociation
โ Scribed by Jinzhong Zhang; Dan G. Imre
- Book ID
- 103028247
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 483 KB
- Volume
- 149
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The OH/OD bond breaking selectivity in HOD photodissociation is studied on the first excited state using a quantum-mechanical time-dependent technique. A simple two-photon scheme is presented to produce pure OD t H. The first photon prepares vibrationally excited HOD; the second, a UV photon, excites the molecule to the dissociative A state. The selectivity in bond breaking is over a large frequency region where no other present species absorb.
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