Title

Communication: A Chemically Accurate Global Potential Energy Surface for the HO + CO → H + CO₂ Reaction

Abstract

We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ~35000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data.

Department(s)

Chemistry

Keywords and Phrases

Experimental data; Global potential energy surfaces; High-level ab initio calculations; HO-CO system; Minimum energy paths; Quasiclassical trajectories; Stationary points, Carbon dioxide; Potential energy surfaces, Quantum chemistry

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2012 American Institute of Physics (AIP), All rights reserved.


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