分子中的原子的定义与修改后的迪拉克方程
Andy D Zapata-Escobar1, Alejandro F Maldonado1
1Instituto de Modelado e Innovación Tecnológica, IMIT (CONICET-UNNE), Avda Libertad 5460, W3404AAS Corrientes, Argentina.
The Journal of chemical physics
|January 14, 2026
概括
本研究使用修改后的迪拉克哈密尔顿式计算了原子盆地和电子群体. 相对论效应缩小了重原子中的电子密度,减少了二极点,并为原子盆提供了新的相对论公式.
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
- 化学物理 化学物理
背景情况:
- 了解原子盆地和电子群体在量子化学中至关重要.
- 现有的方法往往缺乏完全相对论的基础.
- 狄拉克哈密尔顿式为电子结构计算提供了一个相对论框架.
研究的目的:
- 执行原子盆地和电子群体的相对论计算.
- 从经过修改的狄拉克哈密尔顿数中提取表达式.
- 研究相对论对分子性质的影响.
主要方法:
- 利用本地实施数字盆地建设和人口整合.
- 在相对论和非相对论层面进行计算.
- 从经过修改的迪拉克哈密尔顿式推导出连续性方程.
主要成果:
- 在HX和SNH4分子中重现了99.9%的总电荷.
- 由于相对论效应,在重原子核周围观察到电子密度的收缩.
- 发现原子电子数量和分子二极极时刻的减少.
结论:
- 相对论效应显著影响电子分布和分子性质.
- 为狄拉克哈密尔顿式提出了一个新的拉格朗日密度.
- 成功地从相对论公式中恢复了非相对论盆表达式.
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