Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D +  O 3 reaction

Yang, Dongzheng; Guo, Hua

doi:10.1002/jcc.27500

Title: Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O ₃ reaction

Journal Article · 02 September 2024 · Journal of Computational Chemistry

DOI: https://doi.org/10.1002/jcc.27500 · OSTI ID:2439093

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Department of Chemistry and Chemical Biology, Center for Computational Chemistry University of New Mexico Albuquerque New Mexico USA

Abstract The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long‐lived intermediate complex. In this work, a time‐independent coupled‐channel implementation of the SQM approach is developed for atom‐triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O ₃ capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0015997

OSTI ID:: 2439093

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry; ISSN 0192-8651

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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