We present the systematic exploration of various potential energy surfaces for systems with C 6 H 6– x ( x = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene, o -benzyne, and other rings. These pathways initiate with a barrierless recombination reaction and involve subsequent isomerization reactions with submerged transition states until the final product is reached. The reported reaction profiles are consistent with the existing conditions in the interstellar medium if the hot complex formed can cool down through radiative relaxation. Recent studies on the deactivation of polyaromatic hydrocarbons (PAHs) support the possibility of these reactions taking place. The C 6 -membered rings are considered precursors of PAHs, and our focus is on identifying pathways originating from the barrierless recombination of reactive molecules known to exist in the interstellar medium, with potential implications in other environments.

中文翻译：

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对导致苯和其他 C 6 元环形成的无势垒反应进行全面的计算自动搜索


我们提出了使用自动搜索方法对具有 C 6 H 6– x（x = 0、1、2 或 3）经验公式的系统的各种势能表面的系统进行系统探索。本研究的主要目的是确定导致苯、o-苄炔和其他环产生的反应途径。这些途径从无屏障的重组反应开始，并涉及随后的具有浸没过渡态的异构化反应，直到达到最终产物。如果形成的热配合物可以通过辐射弛豫冷却，则报告的反应曲线与星际介质中的现有条件一致。最近关于多环芳烃 （PAH） 失活的研究支持这些反应发生的可能性。C 6 元环被认为是 PAH 的前体，我们的重点是识别源自星际介质中已知存在的反应分子的无屏障复合的途径，这对其他环境具有潜在影响。