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Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?
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
2013-10-07
DOI10.1002/cphc.201300677
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
关键词[WOS]RESOLVED PHOTOELECTRON-SPECTROSCOPY ; ELECTRONIC-STRUCTURE ; BINDING-ENERGIES ; WAVE-FUNCTIONS ; NEGATIVE-IONS ; BASIS-SETS ; SUPERHALOGENS ; COMPLEXES ; MOLECULES ; GROUP-11
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.
语种英语
WOS记录号WOS:000325157100025
引用统计
被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137970
专题中国科学院大连化学物理研究所
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
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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.
APA Chen, Hui,Kong, Xiang-Yu,Zheng, Weijun,Yao, Jiannian,Kandalam, Anil K.,&Jena, Puru.(2013).Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?.CHEMPHYSCHEM,14(14),3303-3308.
MLA Chen, Hui,et al."Anomalous Property of Ag(BO2)(2) Hyperhalogen: Does Spin-Orbit Coupling Matter?".CHEMPHYSCHEM 14.14(2013):3303-3308.
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