Theoretical rate coefficients for the exchange reaction OH + D--> OD + H.
In this work quasiclassical trajectory calculations were carried out to determine directly the rate coefficients for the isotopic exchange reaction, OH + D-->OD + H, using a potential-energy surface that carefully accounts for the long-range interactions. The calculated thermal rate coefficients are in good agreement with the experimental results.
Departamento Química e Bioquímica, FCT, Universidade do Algarve, Campus de Gambelas, Faro, Portugal.
Wenli
W
Wang
Emanuel
E
Santos
João
J
Brandão