迪拉克-库伦布-布莱特分子平均场精确的两个组成部分相对论运动方程 合集群理论
Tianyuan Zhang1, Samragni Banerjee1, Lauren N Koulias1
1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
The journal of physical chemistry. A
|April 23, 2024
概括
我们开发了一种相对论运动方程合集群 (EOM-CCSD) 方法,以准确研究原子和分子中的相对论效应和自旋轨道合. 这种方法可以精确计算原子激发和光寿命.
科学领域:
- 量子化学 是一个量子化学.
- 相对论量子力学相对论量子力学
- 计算光谱学是一种计算光谱学.
背景情况:
- 相对论效应显著影响重元素的电子结构和光谱.
- 需要准确的理论方法来为光谱预测建模这些效应.
研究的目的:
- 通过单次和双次激发 (X2C-EOM-CCSD) 方法呈现一个相对论运动方程合集群.
- 为了将标量相对论效应和旋转轨道合纳入变化.
- 为了研究旋转轨道驱动的过程.
主要方法:
- 开发并实施了X2C-EOM-CCSD形式主义.
- 包括使用单电子,迪拉克-库伦和迪拉克-库伦-布莱特哈密尔顿的相对论修正.
- 对原子激发和细结构分裂进行了基准计算.
主要成果:
- 计算了原子激发和旋转轨道细结构分裂.
- 使用相对论X2C-EOM-CCSD方法计算振荡器强度.
- 将结果与实验数据和相对论的时间依赖密度函数理论进行比较.
结论:
- 相对论X2C-EOM-CCSD方法为相对论现象提供了准确的结果.
- 这种方法适合研究旋转轨道驱动的过程,如光.
- 与实验和其他理论结果对比,验证了该方法.
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