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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2011-06-23
DOI10.1021/jp1100686
Volume115Issue:24Pages:6321-6326
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCORRELATION-ENERGY ; MICROWAVE SPECTRUM ; NEGATIVE-IONS ; ELECTRON-GAS ; SPECTROSCOPY ; APPROXIMATION ; DENSITY ; CHLORIDE ; GOLD ; AGCL
AbstractPhotodetachment 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.
Language英语
WOS IDWOS:000291709400002
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142728
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wu, Xia]'s Articles
[Xie, Hua]'s Articles
[Qin, Zhengbo]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wu, Xia]'s Articles
[Xie, Hua]'s Articles
[Qin, Zhengbo]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wu, Xia]'s Articles
[Xie, Hua]'s Articles
[Qin, Zhengbo]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.