论文标题

在速度依赖性力的存在下分子振动

Molecular vibrations in the presence of velocity-dependent forces

论文作者

Tellgren, Erik, Culpitt, Tanner, Peters, Laurens, Helgaker, Trygve

论文摘要

针对核的核振荡的半古典理论,除了通常的原子间力外,还受到速度依赖性力的影响。当速度依赖性力是由于强烈的磁场引起的时,会出现新的效果 - 例如,振动,旋转和翻译模式的耦合。该理论最初是使用牛顿力学开发的,我们简单地量化了这些类型模式之间的耦合。我们还讨论了问题的数学结构,事实证明这是一个二次特征值问题,而不是标准的特征值问题。然后,使用汉密尔顿形式主义重新衍生该理论,这带来了更多的见识,包括与该问题的量子力学处理的密切类比。最后,我们提供了强磁场中H $ _2 $,HT和HCN分子的数值示例。

A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel effects arise -- for example, the coupling of vibrational, rotational, and translational modes. The theory is first developed using Newtonian mechanics and we provide a simple quantification of the coupling between these types of modes. We also discuss the mathematical structure of the problem, which turns out to be a quadratic eigenvalue problem rather than a standard eigenvalue problem. The theory is then re-derived using the Hamiltonian formalism, which brings additional insight, including a close analogy to the quantum-mechanical treatment of the problem. Finally, we provide numerical examples for the H$_2$, HT, and HCN molecules in a strong magnetic field.

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