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Selective bond breaking in H+HOD reaction

✍ Scribed by Mauricio Coutinho-Neto; Erik Deumens; Yngve Öhrn

Book ID
101257388
Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
138 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 other approaches and to experiment, while the product ratio for the abstraction reaction of H versus D is adequately predicted. Also the exchange reaction cross sections for both H and D products are predicted.

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