DICP OpenIR
Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX- (X = Cl, Br, I) and AuCl-
Wu, Xia1; Xie, Hua1; Qin, Zhengbo1; Tan, Kai2,3; Tang, Zichao1; Lu, Xin2,3
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2011-06-23
DOI10.1021/jp1100686
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
关键词[WOS]CORRELATION-ENERGY ; MICROWAVE SPECTRUM ; NEGATIVE-IONS ; ELECTRON-GAS ; SPECTROSCOPY ; APPROXIMATION ; DENSITY ; CHLORIDE ; GOLD ; AGCL
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.
语种英语
WOS记录号WOS:000291709400002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142728
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Wu, Xia,Xie, Hua,Qin, Zhengbo,Tan, Kai,Tang, Zichao,&Lu, Xin.(2011).Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX- (X = Cl, Br, I) and AuCl-.JOURNAL OF PHYSICAL CHEMISTRY A,115(24),6321-6326.
MLA Wu, Xia,et al."Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX- (X = Cl, Br, I) and AuCl-".JOURNAL OF PHYSICAL CHEMISTRY A 115.24(2011):6321-6326.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wu, Xia]的文章
[Xie, Hua]的文章
[Qin, Zhengbo]的文章
百度学术
百度学术中相似的文章
[Wu, Xia]的文章
[Xie, Hua]的文章
[Qin, Zhengbo]的文章
必应学术
必应学术中相似的文章
[Wu, Xia]的文章
[Xie, Hua]的文章
[Qin, Zhengbo]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。