大而有界：卡宾中的自旋能隙范围
Large yet bounded: Spin gap ranges in carbenes
摘要：
尽管它与化学相关，但游离卡宾在整个化学空间中的电子结构尚未以系统的方式进行研究。我们探索了一个大的和系统的卡宾化学空间组成的八千个不同的和常见的卡宾支架在其单重态和三重态计算在控制精度（高阶多参考理论水平）和验证卡宾字符的电子结构。起源于强电子相关，单重态-三重态间隙的硬上限被发现出现在30千卡/摩尔左右的所有卡宾类在这个化学空间。我们还观察到大的垂直和绝热自旋间隙范围内的许多卡宾类（$>$ 100和$>$ 60千卡/摩尔，分别），我们报告新的组成，结构和电子自由度之间的关系。我们的QMspin数据库包括在随机选择的碳烯支架上进行$\approx$ 13'000 MRCI计算的数值结果。
英文摘要：
Despite its relevance for chemistry, the electronic structure of free carbenes throughout chemical space has not yet been studied in a systematic manner. We explore a large and systematic carbene chemical space consisting of eight thousand diverse and common carbene scaffolds in their singlet and triplet state computed at controlled accuracy (higher order multireference level of theory) and with verified carbene character in the electronic structure. Originating in strong electron correlation, a hard upper limit for the singlet-triplet gap is found to emerge at around 30 kcal/mol for all the carbene classes in this chemical space. We also observe large vertical and adiabatic spin gap ranges within many carbene classes ($>$100 and $>$60 kcal/mol, respectively), and we report novel relationships between compositional, structural, and electronic degrees of freedom. Our QMspin data base includes numerical results for $\approx$13'000 MRCI calculations on randomly selected carbene scaffolds.
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。
