Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson, E.; Jónsson, H.; Weber, P. M. Nat. Commun. 2016, 7, 11013] and recent re-investigation in [Gałyńska, M.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. J. Phys. Chem. Lett., 2021, 12, 1250−1255], the dimethylpiperazine cation (DMP⁺) has generated considerable discussion and controversy in the scientific literature over the existence of stable, local energy minima in this molecular system. Specifically, prior assumptions that the Rydberg state and radical cation of DMP are similar have led to significant confusion and debate regarding the accuracy of various quantum chemistry methods and the existence of stable configurations of DMP⁺ itself. The purpose of this Viewpoint is to highlight recent studies that call into question the main findings in the previously mentioned works as well as present new CCSDT (Coupled-Cluster with Single, Double, and Triple excitations) calculations to finally bring closure to this controversy.

中文翻译：

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评论 “二胺阳离子的局域和离域态：争议的解决”


自从它出现在 [Cheng， X.;张 Y.;琼森，E.;Jónsson， H.;韦伯，PM Nat. Commun。2016， 7， 11013] 和最近在 [Gałyńska， M.;Ásgeirsson， V.;Jónsson， H.;Bjornsson， RJ Phys. Chem. Lett.， 2021， 12， 1250−1255]，二甲基哌嗪阳离子 （DMP⁺） 在科学文献中引起了关于该分子系统中是否存在稳定的局部能量最小值的大量讨论和争议。具体来说，先前假设 DMP 的里德伯态和自由基阳离子相似，这导致了关于各种量子化学方法的准确性以及 DMP⁺ 本身是否存在稳定构型的重大混淆和争论。本观点的目的是强调最近的研究，这些研究对前面提到的工作中的主要发现提出了质疑，并提出了新的 CCSDT（具有单、双和三重激励的耦合集群）计算，以最终结束这一争议。