{"title":"评论 \"二胺阳离子的局部和非局部状态：争议的解决\"","authors":"Gabriel S. Phun, Bryan M. Wong","doi":"10.1021/acs.jpclett.4c01984","DOIUrl":null,"url":null,"abstract":"Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson,\nE.; Jónsson, H.; Weber, P. M. <cite><i>Nat. Commun.</i></cite> <span>2016</span>, <em>7</em>, 11013] and recent re-investigation in [Gałyńska,\nM.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. <cite><i>J. Phys. Chem. Lett.</i></cite>, <span>2021</span>, <em>12</em>, 1250−1255], the dimethylpiperazine cation (DMP<sup>+</sup>) 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<sup>+</sup> 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.","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":null,"pages":null},"PeriodicalIF":5.4000,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”\",\"authors\":\"Gabriel S. Phun, Bryan M. Wong\",\"doi\":\"10.1021/acs.jpclett.4c01984\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson,\\nE.; Jónsson, H.; Weber, P. M. <cite><i>Nat. Commun.</i></cite> <span>2016</span>, <em>7</em>, 11013] and recent re-investigation in [Gałyńska,\\nM.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. <cite><i>J. Phys. Chem. Lett.</i></cite>, <span>2021</span>, <em>12</em>, 1250−1255], the dimethylpiperazine cation (DMP<sup>+</sup>) 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<sup>+</sup> 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.\",\"PeriodicalId\":4,\"journal\":{\"name\":\"ACS Applied Energy Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.4000,\"publicationDate\":\"2024-11-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Energy Materials\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpclett.4c01984\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Energy Materials","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.4c01984","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
自从它出现在 [Cheng, X.; Zhang, Y.; Jónsson,E.; Jónsson, H.; Weber, P. M. Nat.Nat.2016, 7, 11013] 以及最近在 [Gałyńska,M.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. J. 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体系是否存在稳定的局部能量极小值的大量讨论和争议。具体来说，之前关于 DMP 的雷德贝格态和自由基阳离子相似的假设，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严重混淆和争论。本 "视点 "旨在重点介绍最近的研究，这些研究对之前提到的著作中的主要发现提出了质疑，并介绍了新的 CCSDT（具有单、双和三重激发的耦合簇）计算，最终结束了这场争论。
Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”
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.
期刊介绍：
ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.
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