描述外电场中阻滞和非阻滞分子相互作用的综合量子框架
Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields
摘要：
我们采用各种量子力学方法来研究电场对原子或分子之间的非延迟和延迟非共价相互作用的影响。为此，我们应用微扰和非微扰方法的框架内的量子力学（QM）以及量子电动力学（QED）。此外，为了提供一个透明的物理图片不同类型的相互作用，我们采用了一个随机电动力学方法的基础上的零点波动场。通过谐波Drude振荡器-一个有效的模型系统，允许一个分析的解决方案，并已令人信服地表明，产生准确的结果时，建模非延迟分子间相互作用的原子响应特性。所获得的分子间的能量贡献被分类为场致（FI）静电，FI极化，和色散相互作用。这三种类型的相互作用之间的相互作用使得能够通过沿分子间轴施加横向或纵向电场来操纵分子二聚体构象。我们的框架相结合的四个互补的理论方法铺平了道路，系统的描述和分子相互作用时，分子受到外部和真空场的更好的理解。
英文摘要：
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods within the frameworks of quantum mechanics (QM) as well as quantum electrodynamics (QED). In addition, to provide a transparent physical picture of the different types of resulting interactions, we employ a stochastic electrodynamic approach based on the zero-point fluctuating field. Atomic response properties are described via harmonic Drude oscillators - an efficient model system that permits an analytical solution and has been convincingly shown to yield accurate results when modeling non-retarded intermolecular interactions. The obtained intermolecular energy contributions are classified as field-induced (FI) electrostatics, FI polarization, and dispersion interactions. The interplay between these three types of interactions enables the manipulation of molecular dimer conformations by applying transversal or longitudinal electric fields along the intermolecular axis. Our framework combining four complementary theoretical approaches paves the way toward a systematic description and improved understanding of molecular interactions when molecules are subject to both external and vacuum fields.
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