| 光电子成像研究AgOCH3-和Ag-(CH3OH)x (x=1, 2) |
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| 引用本文： | 池超贤,谢华,从然,唐紫超,周鸣飞.光电子成像研究AgOCH3-和Ag-(CH3OH)x (x=1, 2)[J].化学物理学报,2011,24(5):557-562. |
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| 作者姓名： | 池超贤 谢华 从然 唐紫超 周鸣飞 |
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| 作者单位： | 复旦大学化学系上海市分子催化和功能材料重点实验室，上海200433;中国科学院大连化学物理研究所分子反应动力学国家重点实验室，大连116023;中国科学院大连化学物理研究所分子反应动力学国家重点实验室，大连116023;中国科学院大连化学物理研究所分子反应动力学国家重点实验室，大连116023;复旦大学化学系上海市分子催化和功能材料重点实验室，上海200433 |
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| 摘 要： | 用光电子成像技术和从头算法研究Ag-(CH3OH)x (x=1, 2)和AgOCH3-. 从AgOCH3-振动分辨的光电子谱得 到AgOCH3-的绝热和垂直电离能分别为1.29(2)和1.34(2) eV. Ag-(CH3OH)1,2
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| 关 键 词： | 银-甲醇配合物，溶剂化，光电子成像，密度泛函 |
| 收稿时间： | 8/9/2011 12:00:00 AM |
Photoelectron Imaging of AgOCH3- and Ag-(CH3OH)x (x=1, 2) |
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| Chao-xian Chi,Hua Xie,Ran Cong,Zi-chao Tang and Ming-fei Zhou.Photoelectron Imaging of AgOCH3- and Ag-(CH3OH)x (x=1, 2)[J].Chinese Journal of Chemical Physics,2011,24(5):557-562. |
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| Authors: | Chao-xian Chi Hua Xie Ran Cong Zi-chao Tang and Ming-fei Zhou |
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| Institution: | Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China |
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| Abstract: | The AgOCH3- and Ag-(CH3OH)x (x=1, 2) anions are studied by photoelectron imaging as well as ab initio calculations. The adiabatic and vertical detachment energies (ADE and VDE) of AgOCH3- are determined as 1.29(2) and 1.34(2) eV, respectively, from the vibrational resolved photoelectron spectrum. The Ag-(CH3OH)1,2 anionic complexes are characterized as metal atomic anion solvated by the CH3OH molecules with the electron mainly localized on the metal. The photoelectron spectra of Ag-(CH3OH)x (x=0, 1, 2) show a gradual increase in VDE with increasing x, due to the solvent stabilization. Evidence for the methanol-methanol hydrogen bonding interactions appears when the Ag- is solvated by two methanol molecules. |
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| Keywords: | Silver methanol complex Solvation Photoelectron imaging Density functional calculation |
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