准相对论密度的功能性研究,对气友性相互作用的研究
Shu-Guang Wang1, W H Eugen Schwarz
1Theoretical Chemistry Group, Department of Chemistry, School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, 200 240 Shanghai, China.
Journal of the American Chemical Society
|January 30, 2004
概括
这项研究使用计算方法探索黄金(I) 集群中的黄金-黄金结合. 简单的局部密度函数为距离和能量提供了合理的估计,对于黄金化合物的初步调查非常有用.
科学领域:
- 计算化学的计算化学
- 无机化学 无机化学
- 量子化学 是一个量子化学.
背景情况:
- 气友性键,或Au10-Au10相互作用,在黄金化学中至关重要.
- 了解这些金属性键需要精确的计算方法.
- 密度函数方法被广泛使用,但在分散力方面存在局限性.
研究的目的:
- 为了研究黄金 (I) 种中雄性互动的结合机制.
- 评估各种ab initio和密度函数理论 (DFT) 方法的性能,以描述Au-Au结合.
- 评估不同DFT函数用于研究黄金集群化合物的适用性.
主要方法:
- 从一开始Hartree-Fock (HF) 和Møller-Plesset扰动理论 (MP2) 的计算.
- 应用五种不同的密度功能方法.
- 计算十五个金色的分子系统.
主要成果:
- 一个电子 (静电,极化,电荷转移,轨道干扰) 和两个电子 (相关性,分散) 两种效应都在很大程度上促进了光友关系.
- 简单的局部密度函数 (LDF) 提供了合理的平衡距离和金交互能量的合理估计,尽管有很大的标准偏差.
- 对于这种类型的结合,不建议对黄金进行梯度校正的DFT函数和大核心伪潜值.
结论:
- 局部密度函数适用于对黄金集群化合物的初步调查调查.
- 准确模拟气友性结合需要仔细考虑电子相关性和分散效应.
- 可能需要进一步开发DFT函数,以精确捕捉金属性相互作用中的远程分散力.
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