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不同的香农 entropies 描述电子 - 核动力学和相关性:动量空间对坐标空间波动包运动
Peter Schürger1, Volker Engel1
1Institute of Physical and Theoretical Chemistry, University of Würzburg, Emil-Fischer-Str. 42, 97074 Würzburg, Germany.
Entropy (Basel, Switzerland)
|July 29, 2023
概括
我们计算了电子 - 核运动的香农,揭示了附加动力学坐标和动量空间的明显相关性. 阴性动力学允许分解成特定状态的贡献.
科学领域:
- 量子化学是一种量子化学.
- 理论化学是一种理论化学.
- 化学物理 化学物理
背景情况:
- 了解电子核动力学对于化学反应至关重要.
- 香农度量化了概率分布中的信息内容.
- 合电子核运动呈现出超出简单近似的复杂动力学.
研究的目的:
- 计算和分析电子与核运动相结合的农差异 entropies.
- 在坐标空间和动量空间中研究信息动态.
- 通过相互信息来探索电子核相关性.
主要方法:
- 从概率密度计算时间依赖的差分尚农.
- 亚迪亚巴特 (波恩-奥本海默) 和糖尿病动态的分析.
- 导出和解释相互信息从输入.
- 使用分析模型来理解动态.
主要成果:
- 香农透揭示了电子核相关的不同表现在坐标和动量空间的adiabatic动力学.
- 辩证动力学允许积分解为特定状态的贡献.
- 相互信息量化了电子核相关性.
结论:
- 不同的香农 entropies 提供了关于电子-核运动的复杂相互作用的见解.
- 该研究突出了坐标和动量空间中独特的信息景观.
- 分解为分析非adiabatic过程中的特定状态动态提供了一条途径.
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