Reactive and Nonreactive Collisions between NO(X2Π) and O(3P) under Hyperthermal Conditions

Dandan Lu, Donald G. Truhlar, Hua Guo

Research output: Contribution to journalArticlepeer-review

Abstract

Quasiclassical trajectory calculations are performed for hyperthermal collisions between NO(X2Π) and O(3P) on recently developed potential energy surfaces for the lowest doublet and quartet states of the NO2 system. Three product channels are investigated, and their branching fractions are in reasonably good agreement with the recent crossed molecular beam study at 84 kcal/mol of collision energy. The dominant inelastic channel has a strong forward scattering bias and a high translational energy distribution with limited internal excitation in the scattered NO. The exchange channel has significantly higher NO internal excitation and is also forward biased. The abstraction channel producing internally excited O2 has the smallest branching fraction and a broader angular distribution also with a forward peak. The angular and translational energy distributions in the three channels are consistent with experiment, but the agreement is not always quantitative. The sources of the differences are discussed. Finally, the impact of NO vibrational excitation on the reactive channels and the corresponding rate coefficients are reported.

Original languageEnglish (US)
Pages (from-to)4277-4285
Number of pages9
JournalJournal of Physical Chemistry A
Volume126
Issue number26
DOIs
StatePublished - Jul 7 2022

Bibliographical note

Funding Information:
We thank Adriana Caracciolo and Tim Minton for sharing the experimental results and for many useful discussions. This work was supported by AFOSR (grant FA9550-22-1-0039 to HG and grant FA9550-19-1-0219 to DGT). The calculations were performed at the Center for Advanced Research Computing (CARC) at UNM.

Publisher Copyright:
© 2022 American Chemical Society.

PubMed: MeSH publication types

  • Journal Article

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