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Electron Affinities of the Early Lanthanide Monoxide Molecules
Chao-xian Chi1, Hua Xie2, Ran Cong2, Zi-chao Tang*2, Ming-fei Zhou*1
1.Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Fudan University, Shanghai 200433, China;2.State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Abstract:
The photoelectron imagings of LaO-, CeO-, PrO-, and NdO- at 1064 nm are reported. The well resolved photoelectron spectra allow the electron a±nities to be determined as 0.99(1) eV for LaO, 1.00(1) eV for CeO, 1.00(1) eV for PrO, and 1.01(1) eV for NdO, respectively. Density functional calculations and natural atomic orbital analyses show that the 4f electrons tend to be localized and suffer little from the charge states of the molecules. The photodetached electron mainly originates from the 6s orbital of the metals. The ligand field theory with the δ=2 assumption is still an effective method to analyze the ground states of the neutral and anionic lanthanide monoxides.
Key words:  LaO, CeO, PrO, NdO, Electron affinity, Photoelectron imaging, Density func-tional calculation, Ligand field theory
FundProject:
镧系一氧化物LnO(Ln=La, Ce, Pr, Nd)的电子亲和能
池超贤1, 谢华2, 从然2, 唐紫超*2, 周鸣飞*1
1.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;2.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
摘要:
应用光电子成像技术研究了LaO-、CeO-、PrO-和NdO-.从1064 nm的振动分辨的光电子能谱得到LaO、CeO、PrO和NdO的电子亲和能分别为0.99(1)、1.00(1)、1.00(1) 和1.01(1) eV. 密度泛函计算和NBO分析显示镧系原子的4f电子趋于定域在4f轨道上,不受分子电荷状态的影响. 脱附的光电子主要来自镧系金属的6s轨道. 配位场理论的纯离子模型假设仍然是分析镧系一氧化物中性或负离
关键词:  LaO,CeO,PrO,NdO,电子亲和能,光电子成像,密度泛函,配位场理论
DOI:10.1088/1674-0068/24/05/604-610
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