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Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-09-30 , DOI: 10.1039/d0cp03259j Jon Austad 1, 2, 3, 4, 5 , Alex Borgoo 1, 2, 3, 4, 5 , Erik I. Tellgren 1, 2, 3, 4, 5 , Trygve Helgaker 1, 2, 3, 4, 5
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-09-30 , DOI: 10.1039/d0cp03259j Jon Austad 1, 2, 3, 4, 5 , Alex Borgoo 1, 2, 3, 4, 5 , Erik I. Tellgren 1, 2, 3, 4, 5 , Trygve Helgaker 1, 2, 3, 4, 5
Affiliation
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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.
中文翻译：
在强磁场中氦二聚体中的键合：自旋和角动量的作用
我们在理论的完整构型-相互作用水平下，研究强磁场中的氦二聚体，重点关注低位电子态的光谱及其解离曲线。为了解决圆柱对称性和角动量作为键轴和磁场之间非平凡角度的良好量子数的损失，我们引入了几乎量化的角动量（AQAM），并表明它提供了有关任意方向上的状态的有用信息。通常，强磁场会剧烈地重新排列光谱，随着场强的增加，轨道塞曼效应将较高角动量的状态压低到具有纯σ特性的状态之下。此外，自旋塞曼效应将三重态推到最低的单重态以下；尤其是，一个原子单位的场强到足以将五重态推到三重态下方。通常，键轴与磁场之间的角度还连续地调节键的σ，π和δ特性的程度，并且发现先前确定的垂直顺磁键机制在激发态之间是常见的。根据永久电流和感应电流，可以识别并合理化具有偏斜场方向的电子状态。
更新日期：2020-10-20
中文翻译：
在强磁场中氦二聚体中的键合：自旋和角动量的作用
我们在理论的完整构型-相互作用水平下，研究强磁场中的氦二聚体，重点关注低位电子态的光谱及其解离曲线。为了解决圆柱对称性和角动量作为键轴和磁场之间非平凡角度的良好量子数的损失，我们引入了几乎量化的角动量（AQAM），并表明它提供了有关任意方向上的状态的有用信息。通常，强磁场会剧烈地重新排列光谱，随着场强的增加，轨道塞曼效应将较高角动量的状态压低到具有纯σ特性的状态之下。此外，自旋塞曼效应将三重态推到最低的单重态以下；尤其是，一个原子单位的场强到足以将五重态推到三重态下方。通常，键轴与磁场之间的角度还连续地调节键的σ，π和δ特性的程度，并且发现先前确定的垂直顺磁键机制在激发态之间是常见的。根据永久电流和感应电流，可以识别并合理化具有偏斜场方向的电子状态。
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