A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N2 reaction

Literature Information

Publication Date 2009-10-27
DOI 10.1039/B915409D
Impact Factor 3.676
Authors

Antonio Laganà, Dimitris Skouteris


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Abstract

An extended comparison of the reactive properties of the N + N2 exchange reaction calculated on a non-collinear dominant potential energy surface using both a centrifugal sudden and a J-shift quantum method is reported. The choice of carrying out such an investigation for N + N2 is motivated by the fact that the best available (and currently used for spacecraft re-entry simulations) computed set of kinetic data has been worked out using the low level J-shift approximation though based on exact quantum zero total angular momentum probabilities. The fact that our investigation is carried out for a heavy system and a potential energy surface free of wells in the strong interaction region minimizes the occurrence of tunnel, resonance and interference effects which would make the rationalization of the result difficult and the centrifugal sudden treatment less accurate. The study has provided evidence of two important limits of the J-shift approximation: the wrong determination of the maximum value of the total angular momentum quantum number J contributing to reactivity and the lack of deformation of the partial reactive probability dependence on energy at fixed J value. Accordingly, it has been found that the J-shift state-specific cross sections underestimate the corresponding CS values when the initial diatomic rotational energy is low while the situation reverses when the initial diatomic rotational energy is high.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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