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Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
理论研究 pt-pt 核旋转合常数显然不规则的行为
Jochen Autschbach1, Ciprian D Igna, Tom Ziegler
1Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4. jochen.autschbach@chemie.uni-erlangen.de
Journal of the American Chemical Society
|January 23, 2003
概括
在双核复合体中,核自旋-自旋合常数J ((Pt-Pt) 由于连接体效应和相对论因素而显著变化,而不仅仅是Pt-Pt键距离. 计算研究解释了白金-白金合中的这些巨大差异.
科学领域:
- 无机化学 无机化学
- 计算化学的计算化学
- 量子化学 是一个量子化学.
背景情况:
- 一键- (Pt-Pt) 核自旋-自旋合常数J(Pt-Pt) 在双核复合体中表现出显著的变化.
- 这些变化可能是一个数量级,与Pt-Pt键距离没有明显的相关性.
研究的目的:
- 通过计算来研究双核Pt(I) 复合体的旋转-旋转合,特别是[Pt(2) ((CO) ((6))) ((2+) 和[Pt(2) ((CO) ((2) Cl ((4))) ((2-).
- 为了解释实验中观察到的J(Pt-Pt) 值的巨大差异.
主要方法:
- 利用最近开发的相对论密度函数方法进行计算研究.
- 分析了协调联体对Pt-Pt键和相对论效应的影响.
主要成果:
- 成功复制了J(Pt-Pt) 值的实验趋势,例如复杂2的5250Hz和复杂1的551Hz.
- 确定了连接体效应和相对论对合常数的贡献之间的敏感相互作用.
结论:
- 在J ((Pt-Pt) 中的巨大差异归因于连接物协调和对金属-金属和金属-连接物键的相对论影响的联合效应.
- 定性分子轨道图为-核旋转合的观察趋势提供了直观的解释.
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