论文标题

在强磁场中的氦二聚体中的键:自旋和角动量的作用

Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

论文作者

Austad, Jon, Borgoo, Alex, Tellgren, Erik I., Helgaker, Trygve

论文摘要

我们在强磁场中研究了氦二聚体,重点是在理论的完整构型相互作用水平下,低洼电子状态及其解离曲线的光谱。为了解决圆柱对称性和角动量的丧失,作为键盘和磁场之间非平凡角度的良好量子数,我们引入了几乎量化的角动量(AQAM),并表明它在任意方向上提供了有关状态的有用信息。通常,强磁场会大大重新排列频谱,轨道齐曼效应使较高的角度动量的状态在状态下方具有纯$σ$特征的状态,而随着场强的增加。此外,旋转Zeeman效应将三胞胎状态推高以下最低单元。特别是,一个原子单元的田地足够强,可以将五重奏状态推​​在三胞胎下方。通常,键轴和磁场之间的角度还可以连续调节$σ$,$π$,$π$和$δ$的键和先前确定的垂直磁性磁磁性键合机制在激发态中很常见。以永久性和诱导的电子电流来鉴定并合理化具有首选偏斜场取向的电子状态。

We investigate the helium dimer in strong magnetic fields, focusing on the spectrum of low-lying electronic states and their dissociation curves, at the full configuration-interaction level of theory. To address the loss of cylindrical symmetry and angular momentum as a good quantum number for nontrivial angles between the bond axis and magnetic field, we introduce the almost quantized angular momentum (AQAM) and show that it provides useful information about states in arbitrary orientations. In general, strong magnetic fields dramatically rearrange the spectrum, with the orbital Zeeman effect bringing down states of higher angular momentum below the states with pure $σ$ character as the field strength increases. In addition, the spin Zeeman effect pushes triplet states below the lowest singlet; in particular, a field of one atomic unit is strong enough to push a quintet state below the triplets. In general, the angle between the bond axis and the magnetic field also continuously modulates the degree of $σ$, $π$, and $δ$ character of bonds and the previously identified perpendicular paramagnetic bonding mechanism is found to be common among excited states. Electronic states with preferred skew field orientations are identified and rationalized in terms of permanent and induced electronic currents.

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