On the stability of the elusive HO3 radical

Literature Information

Publication Date 2011-08-01
DOI 10.1039/C1CP20791A
Impact Factor 3.676
Authors

A. J. C. Varandas


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Abstract

The dissociation of HO3 into OH + O2 has been studied in a systematic and consistent way using the multireference configuration interaction method. Upon extrapolation of the calculated raw energies to the complete basis set limit and using jointly with a recent realistic estimate of the zero-point vibrational energy, the energy for OO–OH bond-breaking in the trans isomer is predicted to be of D0 = (2.4 ± 0.1) kcal mol−1, where the uncertainty reflects only the one inherent to the extrapolation. The average value so obtained falls short of the commonly accepted experimental counterpart by 0.5 kcal mol−1. Reasons for the deviation are advanced, as well as an estimate of the binding energy for the cis-HO3 isomer which is predicted to have a somewhat smaller binding energy than trans-HO3, but likewise the latter dissociates without a barrier to the same products.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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