分子电子态的经典和量子轨道关联
Classical and Quantum Orbital Correlations in the Molecular Electronic States
摘要：
量子叠加原理在成键现象的量子力学描述中得到了广泛的应用。它解释了离域分子轨道的出现，并提供了一个配方的建设近精确的电子波函数。另一方面，它在复合系统中的存在可能会引起非经典关联，现在被认为是量子技术的一种资源。本文从费米子信息论的观点讨论了三种典型分子的电子基态。在文献中，我们第一次适当地分解成它们的经典和量子部分的超选择规则的存在下，成对的轨道相关。我们观察到量子轨道关联可以比经典轨道关联更强，尽管并不经常。此外，量子轨道关联可以生存，即使在没有轨道纠缠依赖于对称性的组成轨道。最后，我们证明了如果把轨道密度矩阵看作量子比特态，会低估轨道纠缠。
英文摘要：
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of near-exact electronic wavefunctions. On the other hand, its existence in composite systems may give rise to nonclassical correlations that are regarded now as a resource in quantum technologies. Here, we approach the electronic ground states of three prototypical molecules from the point of view of fermionic information theory. For the first time in the literature, we properly decompose the pairwise orbital correlations into their classical and quantum parts in the presence of superselection rules. We observe that quantum orbital correlations can be stronger than classical orbital correlations though not often. Also, quantum orbital correlations can survive even in the absence of orbital entanglement depending on the symmetries of the constituent orbitals. Finally, we demonstrate that orbital entanglement would be underestimated if the orbital density matrices were treated as qubit states.
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