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Photoelectron Imaging Spectroscopy of ZrO- Diatomic Anion
Qing-yu Liu,Lian-rui Hu,Hui Chen*,Sheng-gui He*
Author NameAffiliationE-mail
Qing-yu Liu Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Lian-rui Hu Beijing National Laboratory for Molecular Sciences, Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Hui Chen* Beijing National Laboratory for Molecular Sciences, Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China chenh@iccas.ac.cn 
Sheng-gui He* Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China shengguihe@iccas.ac.cn 
Abstract:
The diatomic ZrO- anion has been prepared by laser ablation and studied by photoelectron imaging spectroscopy combined with quantum chemistry calculations. The observed photoelectron spectra can be well assigned on the basis of reported optical spectroscopy and high-level ab initio calculations. The ground state of ZrO- is a 2△ state with spin-orbit splitting of 578±12 cm-. The electron affinity of ZrO is 1.249±0.005 eV. For the first time, the c3Σ- state of ZrO has been experimentally observed at 13316±24 cm- with respect to the X1+ ground state. A comparison between ZrO and the isoelectronic molecule NbN has been made.
Key words:  Diatomic molecules, Electronic structure, Spin-orbit splitting, Photoelectron imaging spectroscopy, ab initio calculations
FundProject:
ZrO-双原子阴离子的光电子成像谱
刘清宇,胡连瑞,陈辉*,何圣贵*
摘要:
利用激光溅射制备了ZrO-双原子阴离子,测量了其光电子成像谱.实验观测到的光电子能谱可以在光学光谱和高精度从头计算的基础上得到很好的归属.ZrO-的基态确定为2△态,其自旋-轨道分裂能为578±12 cm-1,ZrO的电子亲和能测定为1.249±0.005 eV.第一次在实验上观测到ZrO的c3-激发态,其相对于X1+基态的能量为13316±24 cm-1,同时还对ZrO与其等电子体NbN的电子结构进行了比较.
关键词:  双原子分子,电子结构,自旋-轨道分裂,光电子成像谱,从头算
DOI:10.1063/1674-0068/28/cjcp1505090
分类号: