相对论效应在第6组二原子分子中断周期
Yi-Lei Wang1, Han-Shi Hu1, Wan-Lu Li1
1Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University , Beijing 100084, China.
Journal of the American Chemical Society
|January 21, 2016
概括
相对论效应改变了超重元素的结合多重性,破坏了预期的周期性. 这项研究揭示了6组二原子分子的六重键转变为四重键.
科学领域:
- 量子化学
- 相对论的影响
- 周期性趋势
背景情况:
- 周期定律是化学科学的基石.
- 量子力学解释了光元素的周期性.
- 对于较重的元素,相对论效应变得显著.
研究的目的:
- 研究相对论对6组二原子分子 (M2,其中M=Cr,Mo,W,Sg) 键多重性的影响.
- 确定相对论效应是否会破坏这些分子在非相对论领域观察到的周期性.
- 检查其他超重元素二元体 (Rf2,Db2,Bh2,Hs2) 的类似趋势.
主要方法:
- 使用了计算化学方法.
- 进行了相对论量子力学计算.
- 对债券多重性和电子结构进行了分析.
主要成果:
- 发现相对论效应降低了6组二原子分子的键多重性.
- 2 (Cr2),2 (Mo2) 和2 (W2) 在非相对论领域表现出六重键.
- 由于相对论效应,Seaborgium2 (Sg2) 呈现了四重键的减少,破坏了非相对论周期性.
- 对于Rf2,Db2,Bh2和Hs2也观察到类似的相对论效应和债券多重性的变化.
结论:
- 相对论效应显著改变了超重元素的电子结构和结合.
- 由于相对论的影响,在超重体中观察到的较轻元素的周期性被破坏.
- 这些发现凸显了相对论量子力学在理解最重元素化学中的重要性.
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