在形状空间上从完全核置换-反演群的商复现反应路径图
Reproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear Permutation-Inversion group
AI总结：
本研究提出一种无需分子构型编码的算法，从势能搜索输出中在形状空间复现反应路径图，证明对称群映射子图同构，并计算可行变换集合，适用于复杂真实分子。
摘要：
本研究开发了一种算法，用于从势能搜索算法的输出中在形状空间内复现反应路径图（RRMs）。为演示此算法，我们使用了GRRM作为势能搜索算法，但所提出的算法原则上应能与其他势能搜索算法配合使用。该算法无需对分子构型进行任何编码，因此适用于难以高效编码的复杂真实分子。我们证明了由对称群作用相互映射的RRM子图是同构的，并提供了计算Longuet-Higgins意义上可行变换集合的算法。我们在玩具模型和更真实的分子上演示了所提出的算法。最后，我们从我们的视角对绝对速率理论进行了评述。
英文摘要：
This study develops an algorithm to reproduce reaction route maps (RRMs) in shape space from the outputs of potential search algorithms. To demonstrate this, GRRM is utilized as a potential search algorithm but the proposed algorithm should work with other potential search algorithms in principle. The proposed algorithm does not require any encoding of the molecular configurations and is thus applicable to complicated realistic molecules for which efficient encoding is not readily available. We show subgraphs of a RRM mapped to each other by the action of the symmetry group are isomorphic and also provide an algorithm to compute the set of feasible transformations in the sense of Longuet--Higgins. We demonstrate the proposed algorithm in toy models and in more realistic molecules. Finally, we remark on absolute rate theory from our perspective.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
