论文标题
c $ _2 $分子中的绝型式价孔状态：“再次将humpty Dumpty放在一起”
Diabatic valence-hole states in the C$_2$ molecule: "Putting Humpty Dumpty together again"
论文作者
论文摘要
尽管C $ _2 $分子的光谱研究历史悠久，但有关其化学键合的基本问题仍在进行激烈的争论。 c $ _2 $的复杂电子结构是其近乎降级的低洼电子状态的致密歧管的结果。这里提出了一个全球多状态糖尿病模型，以解散C $ _2 $（$^{1}π_g$，$^{3}π_g$，$^{1}σ_U^+$^+$，and $^{3} {3} {3} {3} e^^^^^+$）的四个对称歧管中的众多配置交互。我们模型的关键概念是存在两个“价孔”配置，$2σ_g^22σ_U^11π_{u}^33σ_g^2 $ for $^{1,3}π_g$ state和$2σ_g^22σ_U^22σ_U^11π_} $3σ_G\leftarrow2σ_U$ electron促销。来自四个C $ _2 $对称物种中每个物种中每个物种的最低能量状态由这种类型的价孔构型主导，其平衡性内分离。由于它们的较大的结合能（标称键订单为3），并且与2s $^2 $ 2P $^2 $^2 $+2S2P $^3 $分离的原子配置相关，因此这些Valence-Hole配置的存在对$ $ $ $ $ $ _2 $ c $ _2 $的$全局$电子结构和无分泌的动态产生了深远的影响。
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of near-degenerate, low-lying electronic states. A global multi-state diabatic model is proposed here to disentangle the numerous configuration interactions within four symmetry manifolds of C$_2$ ($^{1}Π_g$, $^{3}Π_g$, $^{1}Σ_u^+$, and $^{3}Σ_u^+$). The key concept of our model is the existence of two "valence-hole" configurations, $2σ_g^22σ_u^11π_{u}^33σ_g^2$ for $^{1,3}Π_g$ states and $2σ_g^22σ_u^11π_{u}^43σ_g^1$ for $^{1,3}Σ_u^+$ states that derive from $3σ_g\leftarrow2σ_u$ electron promotion. The lowest-energy state from each of the four C$_2$ symmetry species is dominated by this type of valence-hole configuration at its equilibrium internuclear separation. As a result of their large binding energy (nominal bond order of 3) and correlation with the 2s$^2$2p$^2$+2s2p$^3$ separated-atom configurations, the presence of these valence-hole configurations has a profound impact on the $global$ electronic structure and unimolecular dynamics of C$_2$.
