Effects of reactant rotational excitation on H + O2→ OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations

Literature Information

Publication Date 2009-03-03
DOI 10.1039/B822746M
Impact Factor 3.676
Authors

Shi Ying Lin, Hua Guo, György Lendvay, Daiqian Xie


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Abstract

We examine the impact of initial rotational excitation on the reactivity of the H + O2→ OH + O reaction. Accurate Chebyshev wave packet calculations have been carried out for the υi = 0, ji = 9 initial state of O2 and the J = 50 partial wave. In addition, we present Gaussian-weighted quasi-classical trajectory and phase space theory calculations of the integral cross section and thermal rate constant for the title reaction. These theoretical results suggest that the initial rotational excitation significantly enhances reactivity with an amount comparable to the effect of initial vibrational state excitation. The inclusion of internally excited reactants is shown to improve the agreement with experimental rate constant.

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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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