排序方式: 共有1条查询结果,搜索用时 15 毫秒
1
1.
Prof. Dr. Hui Chen Xiang‐Yu Kong Prof. Dr. Weijun Zheng Prof. Dr. Jiannian Yao Prof. Dr. Anil K. Kandalam Prof. Dr. Puru Jena 《Chemphyschem》2013,14(14):3303-3308
Hyperhalogens were recently identified as a new class of highly electronagative species which are composed of metals and superhalogens. In this work, high‐level theoretical calculations and photoelectron spectroscopy experiments are systematically conducted to investigate a series of coinage‐metal‐containing hyperhalogen anions, Cu(BO2)2?, Ag(BO2)2?, and Au(BO2)2?. The vertical electron detachment energy (VDE) of Ag(BO2)2? is anomalously higher than those of Au(BO2)2? and Cu(BO2)2?. In quantitative agreement with the experiment, high‐level ab initio calculations reveal that spin–orbit coupling (SOC) lowers the VDE of Au(BO2)2? significantly. The sizable magnitude of about 0.5 eV of SOC effect on the VDE of Au(BO2)2? demonstrates that SOC plays an important role in the electronic structure of gold hyperhalogens. This study represents a new paradigm for relativistic electronic structure calculations for the one‐electron‐removal process of ionic AuIL2 complexes, which is characterized by a substantial SOC effect. 相似文献
1