将原子基础集的定义扩展到具有分数核电荷的原子
1Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria.
The Journal of chemical physics
|March 25, 2024
概括
这项研究引入了一种方法,通过平稳地插曲原子属性来准确预测化学转换. 这种方法使得精确的炼金术预测,即使在有限的计算资源.
科学领域:
- 计算化学是一种计算化学.
- 量子力学就是量子力学.
背景情况:
- 化学转换允许通过扰动理论研究分子变化.
- 目前的方法由于基础集的限制,与非整数核电荷作斗争.
研究的目的:
- 为了应对量子力学计算中处理小数核电荷的挑战.
- 用标准计算工具开发一种准确的炼金术预测方法.
主要方法:
- 概念化涉及具有非整数核电荷的原子的化学路径.
- 在周期表中使用原子轨道系数和指数的平滑插入来提出解决方案.
主要成果:
- 证明了顺的插值克服了对分数收费的基础设置限制.
- 即使使用小原子基数集,也可以实现准确的炼金术预测.
结论:
- 原子性质的平滑插入为炼金术预测提供了一个强大的方法.
- 这种技术增强了扰动理论对分子转换的适用性.
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