Spin-orbit coupling effects on the molecular structure of Thallium(I)formiate
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- 作者：Raphael J.F. Berger
- 关键词：Zero field splitting ; Thallium hydride ; Thallium methanoate ; Interatomic distance ; Relativity
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：15 March 2017
- 年：2017
- 卷：1132
- 期：Complete
- 页码：70-72
- 全文大小：220 K
- 卷排序：1132
文摘
Fully relativistic structures at Dirac-Coulomb-Kohn-Sham (DFT) level of theory for thallium(I)hydride and thallium(I)formiate are reported. The influence of spin-orbit coupling (SOC) on Tl-H and Tl-O distances were quantified. SOC shortens the Tl-H distance in TlH by 0.008 Å and the Tl-O distance in Tl[O2CH] by 0.006 Å.