一种第三阶相对论代数图形构造方法用于双电离潜能:理论,实现和基准
Sujan Mandal1, Achintya Kumar Dutta1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
The Journal of chemical physics
|January 22, 2026
概括
我们开发了一种新的相对论计算方法来计算双电离潜力 (DIP). 这种方法显著提高了准确性和效率,通过与实验和理论数据的比较来验证.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 相对论的计算 相对论的计算
背景情况:
- 准确计算双电离潜力 (DIP) 对于理解分子电子结构至关重要.
- 以前的方法在平衡精度和计算成本方面遇到了挑战,特别是在相对论系统中.
研究的目的:
- 介绍一个相对主义的第三阶代数图形构造 (ADC) 方法来计算DIPs.
- 提高用于DIP计算的ADC方法的准确性和效率.
主要方法:
- 采用相对论第三阶代数图形构造 (ADC) 方法.
- 使用了精确的二元原子平均场 (X2CAMF) 哈密尔顿式.
- 嵌入了巧莱斯基分解和冷的自然旋转子框架,以提高计算效率.
主要成果:
- 使用X2CAMF哈密尔顿式的ADC(3) 方法与四个组成部分的相对论计算有很好的一致性.
- 该方法准确地预测了惰性气体原子和二元原子物种的DIP.
- 通过计算W ((CO) 6.6的DIP来证明计算效率.
结论:
- 相对论ADC(3) 方法为计算DIP提供了显著的改进.
- 该方法提供了准确的结果,降低了计算成本和内存需求.
- 这项工作验证了该方法对各种化学系统的准确性和效率.
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