Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface.

J Phys Chem A

Departamento de Quı́mica Fundamental, Instituto de Quı́mica, Universidade de São Paulo , São Paulo 05508-000, Brazil.

Published: December 2014

We report reaction cross sections, energy disposal, and rate constants for the OH + HBr → Br + H2O and OH + DBr → Br + HDO reactions from quasiclassical trajectory calculations using an ab initio potential energy surface [ de Oliveira-Filho , A. G. S. ; Ornellas , F. R. ; Bowman , J. M. J. Phys. Chem. Lett. 2014 , 5 , 706 - 712 ]. Comparison with available experiments are made and generally show good agreement.

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http://dx.doi.org/10.1021/jp509430pDOI Listing

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