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题名: Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?
作者: Chen, Hui1;  Kong, Xiang-Yu2;  Zheng, Weijun2;  Yao, Jiannian1;  Kandalam, Anil K.3;  Jena, Puru4
关键词: ab initio calculation ;  coinage metals ;  hyperhalogen ;  photoelectron spectroscopy ;  spin-orbit coupling
刊名: CHEMPHYSCHEM
发表日期: 2013-10-07
DOI: 10.1002/cphc.201300677
卷: 14, 期:14, 页:3303-3308
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: 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 (AuL2)-L-I complexes, which is characterized by a substantial SOC effect.
关键词[WOS]: RESOLVED PHOTOELECTRON-SPECTROSCOPY ;  ELECTRONIC-STRUCTURE ;  BINDING-ENERGIES ;  WAVE-FUNCTIONS ;  NEGATIVE-IONS ;  BASIS-SETS ;  SUPERHALOGENS ;  COMPLEXES ;  MOLECULES ;  GROUP-11
语种: 英语
WOS记录号: WOS:000325157100025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137970
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
3.W Chester Univ, Dept Phys, W Chester, PA 19383 USA
4.Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

Recommended Citation:
Chen, Hui,Kong, Xiang-Yu,Zheng, Weijun,et al. Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?[J]. CHEMPHYSCHEM,2013,14(14):3303-3308.
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