原子间和分子间库伦比衰变速率来自运动方程合集群理论与复杂的基础函数
Valentina Parravicini1, Thomas-C Jagau1
1Department of Chemistry, KU Leuven, B-3001 Leuven, Belgium.
The Journal of chemical physics
|September 6, 2023
概括
原子间/分子间库伦体衰变 (ICD) 描述了电离二极体如何释放能量. 这项研究使用先进的量子化学来建模ICD,找到复杂的基础函数更好地捕捉衰变特性.
科学领域:
- 量子化学 是一个量子化学.
- 原子和分子物理 原子和分子物理
- 理论化学 理论化学
背景情况:
- 在二极体中的内价电离可以触发原子间/分子间库伦比衰变 (ICD).
- ICD涉及放松,其中一个洞被填充,导致双重电离的集群.
- 内价电离态是电子共振,需要专门的量子化学方法来描述.
研究的目的:
- 探索运动方程合集群理论与非赫密斯量子力学技术相结合的能力,以描述ICD.
- 计算和分析各种二次体 (Ne2,NeAr,NeMg, (HF) 2) 的ICD衰变速率.
- 为了比较复杂的基础函数和Feshbach-Fano投影方法在ICD建模中的有效性.
主要方法:
- 使用了运动方程合集群理论.
- 采用了非赫米特量子力学技术:复杂的基础函数和费什巴赫-法诺投影.
- 对于具有从0.3到16 eV的输出电子能量的二次体,计算的衰变速率.
主要成果:
- 这两种计算方法都显示出更快的出行电子的准确性得到了改善.
- 使用复杂的基础函数,可以更准确地捕获ICD宽度的R-6距离依赖.
- 这项研究计算了Ne2,NeAr,NeMg和 (HF) 2二次体的衰变率.
结论:
- 运动方程合集群理论与非赫密斯方法可以描述原子间/分子间库伦比衰变.
- 复杂的基础函数提供了一个比费什巴赫-法诺投影更准确的描述ICD宽度的距离依赖.
- 方法的选择会影响到模拟电子共振和分子系统中的衰变过程的准确性.
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