论文标题
LICH的存在，一种类似碳酸盐的有机金属分子
Prediction of the Existence of LiCH, a Carbene-like Organometallic Molecule
论文作者
论文摘要
Carbenes包括一类众所周知的有机金属化合物，该化合物由中性，二价碳和两个未共享电子组成。 Carbenes可以具有单线或三胞胎基态，每种基态都会产生独特的反应性。甲基元素，$ _2 $，母氢化物，众所周知，在其三重态地面状态下弯曲。在这里，我们预测了一种类似碳酸盐的有机金属分子LICH的存在。在计算上，我们使用参数和变化的两电子降低密度矩阵（2-RDM）方法来处理电子结构，这些方法能够捕获通常与Diradical的单元状态相关的多次相关性。与亚甲基类似，巫妖是一个三胞胎基态，预测为15.8 kcal/mol singlet-triplet间隙。然而，与甲基不同，LICH在三重态和最低激发单线状态下是线性的。此外，发现单线状态表现出强烈的电子相关性。与解离通道Li + CH和Li $^ + $ + CH $^ - $相比，发现巫妖大约77 kcal/mol稳定。
Carbenes comprise a well-known class of organometallic compounds consisting of a neutral, divalent carbon and two unshared electrons. Carbenes can have singlet or triplet ground states, each giving rise to a distinct reactivity. Methylene, CH$_2$, the parent hydride, is well-known to be bent in its triplet ground state. Here we predict the existence of LiCH, a carbene-like organometallic molecule. Computationally, we treat the electronic structure with parametric and variational two-electron reduced density matrix (2-RDM) methods, which are capable of capturing multireference correlation typically associated with the singlet state of a diradical. Similar to methylene, LiCH is a triplet ground state with a predicted 15.8 kcal/mol singlet-triplet gap. However, unlike methylene, LiCH is linear in both the triplet state and the lowest excited singlet state. Furthermore, the singlet state is found to exhibit strong electron correlation as a diradical. In comparison to dissociation channels Li + CH and Li$^+$ + CH$^-$, the LiCH was found to be stable by approximately 77 kcal/mol.
