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. 2022 Jun 24;12:10781. doi: 10.1038/s41598-022-14679-9

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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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Minimum-potential-energy surface of the lowest excited electronic state of the TC-molecule: (a) CTC_a, (b) CTC_b, (c) TTC_c and (d) TTC_d, plotted as a function of θ₁(C₁₄=C₁) and θ₂(C₂=C₃) torsional angle coordinates. Green circle represents the Franck–Condon region of the ground-state S₀^TC local minimum and red circle represents the ground-state S₀^TT local minimum. Blue circles represent various types of the excited-state minima: S₁^TC—the minimum initially populated after S₀^TC photoexcitation, S₁^BP—achieved through the bicycle-pedal motion, and S₁^TW—reached by single-twist motion mechanism. The results were obtained with the aid of the ADC(2)/cc-pVDZ method, for the excited state, and with the MP2/cc-pVDZ, for the ground state.