电子核尖端在斯莱特和高斯基数组中的表示
Conrad C Moore1, Viktor N Staroverov1
1Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
The Journal of chemical physics
|December 24, 2025
概括
这项研究表明,描述电子密度顶点的方程适用于近似波函数,为斯莱特型和高斯型轨道证明了有效的核电荷概念.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
背景情况:
- 准确的电子密度的库伦顶点是由一个包含核电荷 (Z) 和异性向量的两个参数方程描述的.
- 核位置的精确动能密度中的跳跃不连续性由类似的三参数方程描述.
研究的目的:
- 调查这些描述精确电子和动能密度的方程是否也适用于近似波函数.
- 确定这些概念对斯莱特型轨道 (STO) 和高斯型轨道 (GTO) 的适用性.
主要方法:
- 从 STO 和 GTO 基础集中得出的电子和动能密度的分析.
- 从近似波函数获得的尖端形状参数与精确解决方案的参数进行比较.
主要成果:
- 描述确切密度的相同方程也描述了STO和GTO波函数的近似密度,使用依赖基数组的参数.
- 对于GTO,有效核电荷 (Z) 值为零,但STO和GTO的尖端形状参数是可比的,并趋于共同的极限.
- 这些发现为扩展有效的核电荷和密度异构性概念以近似波函数提供了严格的理由.
结论:
- 有效核电荷和密度异构的概念可以严格地扩展到STO和GTO基础集中的近似波函数.
- 这些扩展不是精确解的固有属性,也可能不适用于所有基本集合.
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