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题名: Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX- (X = Cl, Br, I) and AuCl-
作者: Wu, Xia1;  Xie, Hua1;  Qin, Zhengbo1;  Tan, Kai2, 3;  Tang, Zichao1;  Lu, Xin2, 3
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2011-06-23
DOI: 10.1021/jp1100686
卷: 115, 期:24, 页:6321-6326
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: Photodetachment of AgX- (X = Cl, Br, I) and AuCl- is studied by a photoelectron velocity map imaging technique and theoretical calculations. Photoelectron spectra (PES) and photoelectron angular distributions (PADs) were obtained. The vibrationally resolved spectra provided approximately equal electron affinities (EAs) for AgX: 1.593(22) eV for AgCl, 1.623(21) eV for AgBr, and 1.603(22) eV for AgI, respectively. Franck-Condon simulations of these spectra gave the equilibrium bond lengths and vibrational frequencies of the title anions. Relativistic density functional theory (DFT) calculations using BLYP, PW91, PBE, and BP86 functionals have been performed to predict the EM of the AgX (X = Cl, Br, I) molecules. The computed EAs at the BP86 level of theory are in good agreement with the experimental values. Energy partitioning analyses (EPA) at the BP86(ZORA)/QZ4P level of theory of both anions and their neutrals were reported.
关键词[WOS]: CORRELATION-ENERGY ;  MICROWAVE SPECTRUM ;  NEGATIVE-IONS ;  ELECTRON-GAS ;  SPECTROSCOPY ;  APPROXIMATION ;  DENSITY ;  CHLORIDE ;  GOLD ;  AGCL
语种: 英语
WOS记录号: WOS:000291709400002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142728
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Xiamen Univ, Dept Chem, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China
3.Xiamen Univ, Dept Chem, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

Recommended Citation:
Wu, Xia,Xie, Hua,Qin, Zhengbo,et al. Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX- (X = Cl, Br, I) and AuCl-[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2011,115(24):6321-6326.
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