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

Antonio G S de Oliveira-Filho; Fernando R Ornellas; Joel M Bowman

doi:10.1021/jp509430p

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. 2014 Dec 26;118(51):12080-8. doi: 10.1021/jp509430p. Epub 2014 Nov 12.

Authors

Antonio G S de Oliveira-Filho¹, Fernando R Ornellas, Joel M Bowman

Affiliation

¹ Departamento de Quı́mica Fundamental, Instituto de Quı́mica, Universidade de São Paulo , São Paulo 05508-000, Brazil.

PMID: 25365787
DOI: 10.1021/jp509430p

Abstract

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.