相对论合集群和运动方程的比较合集群二次响应理论
Xiang Yuan1,2, Loïc Halbert1, Lucas Visscher2
1Univ. Lille, CNRS, UMR 8523 - PhLAM - Physique des Lasers Atomes et Molécules, Lille F-59000, France.
The journal of physical chemistry. A
|December 4, 2025
概括
我们对电磁性质实施了相对论合集群二次响应理论 (QR-CC). 这种方法与近似的QR-EOMCC一起用于研究重元素,揭示了周期表底部系统的重要差异.
科学领域:
- 量子化学是一种量子化学.
- 在电子结构理论中的相对论效应.
- 计算化学是一种计算化学.
背景情况:
- 相对论效应对于准确描述重元素的性质至关重要.
- 结合集群方法对于电子结构计算非常准确.
- 二次响应理论扩展了合集群方法,以计算外部干扰下的分子性质.
研究的目的:
- 实施和验证相对论合集群二次响应理论 (QR-CC).
- 将QR-CC与近似相对论方程的运动合集群二次响应理论 (QR-EOMCC) 进行比较.
- 研究重元素分子性质的相对论效应 (标量和旋转轨道).
主要方法:
- 开发和实施相对论QR-CC代码,兼容2和4组件的哈密尔顿数.
- 对化 (HX) 的静态和频率依赖的第一个超极化度的计算.
- 计算重贵气和化,包括超重元素的维德特常数.
主要成果:
- QR-CC和QR-EOMCC对重元素的超极化性显示出不同的结果.
- 对于重元素的维德特常数,QR-CC和QR-EOMCC的性能类似.
- 尺度相对论效应和旋转轨道合显著影响研究的属性.
结论:
- 与QR-CC相比,QR-EOMCC的准确性因不同的性能和重元素系统而有所不同.
- 进一步描述QR-EOMCC性能对于重元素计算至关重要.
- 相对论合集群方法对于准确预测重元素和超重元素的分子性质至关重要.
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