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. 2022 May 17;9:215. doi: 10.1038/s41597-022-01330-5

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — The changes in the PES for reaction channel 12 involving changes in spin state. (a) the spin cross over between the two closely spaced doublet and quartet spin state energy levels around the reactant region with widening differences progressing to product. (b) the IRC path defined by the doublet energy but geometries from the quartet (green), and from the doublet energy and geometries (red). (c) the IRC path defined by the quartet energy but geometries from the doublet (green) and from the quartet energies and geometries (red). (d) Resultant PES obtained reaction channel 12 ( ${HO}_{2} + O \to OH + O_{2}$ ) by choosing the minimum energy between the two spin states. Each CN represents the formation or breaking of respective bond involved in the reaction process mentioned in the axes.