论文标题
电子作为分子中核的环境：对其对经典分子结构的贡献的定量评估
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure
论文作者
论文摘要
分子结构通常被认为是从环境的变质效应中出现的。电子是分子中核环境的一部分。在这项工作中，研究了它们对分子系统中核之间经常观察到的经典几何关系的贡献。从电子核波函数评估了降低的密度基质（RDM）元件。计算结果表明，电子在特定几何形状周围的核的定位中起作用。尽管仅电子环境无法解释分子对称性的异构体，但它可以通过减少脱离异构RDM元件来有助于它们的动力稳定性。
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical relationships often observed between nuclei in molecular systems is investigated. Reduced density matrix (RDM) elements are evaluated from electron-nucleus wave functions. The computational results show that the electrons play a role in the localization of the nuclei around specific geometries. Although the electronic environment alone cannot explain molecular symmetry-broken isomers, it can contribute to their dynamical stability by reducing off-diagonal RDM elements.
