Quantum Dynamics of the H + O2 → O + OH Reaction on an Accurate ab Initio Potential Energy Surface-Reference-Cited by-同舟云学术

Quantum Dynamics of the H + O2 → O + OH Reaction on an Accurate ab Initio Potential Energy Surface

Published:2006-11-01 Issue:47 Volume:110 Page:23641-23643
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Lin Shi Ying¹,Guo Hua¹,Honvault Pascal²,Xie Daiqian³

Affiliation:

1. Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131

2. Laboratoire de Physique Moléculaire, UMR CNRS 6624, Université de Franche-Comté, Campus de la Bouloie, UFR Sciences et Techniques 25030 Besançon cedex, France

3. Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0658039

Reference42 articles.

1. Chemical Kinetics and Combustion Modeling

2. The potential energy surface of the HO2 molecular system

3. Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction

4. Theoretical characterization of the potential energy surface for H+O2 = HO*2 = OH+O. III. Computed points to define a global potential energy surface

5. Potential energy surfaces for the low‐lying 2A‘ and 2A’ States of HO2: Use of the diatomics in molecules model to fit ab initio data

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