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Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations
Xie, Hua1; Li, Xiaoyi2; Zhao, Lijuan2; Liu, Zhiling1; Qin, Zhengbo1; Wu, Xia1; Tang, Zichao1; Xing, Xiaopeng2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2013-02-28
DOI10.1021/jp310809k
117期:8页:1706-1711
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]SILVER CLUSTER HYDRIDES ; COINAGE METAL-HYDRIDES ; GAS-PHASE SYNTHESIS ; GOLD CLUSTERS ; ELECTRONIC-PROPERTIES ; HYDROGEN BINDING ; INFRARED-SPECTRA ; BASIS-SETS ; SPECTROSCOPY ; AU
英文摘要Vibrationally resolved photoelectron spectra have been obtained for Cu2H- and AgCuH- using photoelectron imaging at 355 nm. Two transition bands X and A are observed for each spectrum. The X bands in both spectra show the vibration progressions of the Cu-H stretching mode and the broad peaks of these progressions indicate significant structural changes from Cu2H- and AgCuH- to their neutral ground states. The A bands in the spectra of Cu2H- and CuAgH- show stretching progressions of Cu-Cu and Ag-Cu, respectively. The contours of these two progressions are pretty narrow, indicating relatively small structural changes from Cu2H- and AgCuH- to their neutral excited states. Calculations based on density functional theory indicate that the ground states of Cu2H- and AgCuH- and the first excited states of their neutrals are linear, whereas their neutral ground states are bent. The photoelectron detachment energies and vibrational frequencies from these calculations are in good agreement with the experimental observations. Especially, the theoretical predication of linear structures for the anions and the neutral excited states are supported by the spectral features of A bands, in which the bending modes are inactive. Comparisons among the vertical detachment energies of Cu2H-, AgCuH-, and their analogs help to elucidate electronic characteristics of coinage metal elements and hydrogen in small clusters.
语种英语
WOS记录号WOS:000315707800004
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137608
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.Univ Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China
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Xie, Hua,Li, Xiaoyi,Zhao, Lijuan,et al. Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(8):1706-1711.
APA Xie, Hua.,Li, Xiaoyi.,Zhao, Lijuan.,Liu, Zhiling.,Qin, Zhengbo.,...&Xing, Xiaopeng.(2013).Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY A,117(8),1706-1711.
MLA Xie, Hua,et al."Vibrationally Resolved Photoelectron Imaging of Cu2H- and AgCuH- and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY A 117.8(2013):1706-1711.
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