Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface-Reference-Cited by-同舟云学术

Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface

Published:2014-11-12 Issue:51 Volume:118 Page:12080-12088
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

de Oliveira-Filho Antonio G. S.¹,Ornellas Fernando R.¹,Bowman Joel M.²

Affiliation:

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

2. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp509430p

Reference64 articles.

1. The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods

2. An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

3. Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

4. Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

5. Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

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