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题名:
A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-
作者: Roy, SK; Jian, T; Lopez, GV; Li, WL; Su, J; Bross, DH; Peterson, KA; Wang, LS; Li, J
刊名: JOURNAL OF CHEMICAL PHYSICS
出版日期: 2016
卷号: 144, 期号:8, 页码:
关键词: SPIN-ORBIT ; WAVE-FUNCTIONS ; BASIS-SETS ; INFRARED-SPECTRA ; CONFIGURATION-INTERACTION ; PERTURBATION-THEORY ; QUANTUM-CHEMISTRY ; UO2 MOLECULE ; ATOMS ; MATRIX
DOI: 10.1063/1.4942188
通讯作者: Li, J (reprint author), Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China. ; Li, J (reprint author), Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China. ; Wang, LS (reprint author), Brown Univ, Dept Chem, Providence, RI 02912 USA. ; Peterson, KA (reprint author), Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
文章类型: 期刊文献
英文摘要: The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7 sigma orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a H-3(4) spectral term derived from a U 7s sigma(2)5f phi(1)5f delta(1) electron configuration, whereas the ground state of neutral UFO has a H-4(7/2) spectral term with a U 7s sigma(2)5f phi(1)5f delta(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations. (C) 2016 AIP Publishing LLC.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000371618800033
ISSN号: 0021-9606
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25633
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Roy, SK,Jian, T,Lopez, GV,et al. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-[J]. JOURNAL OF CHEMICAL PHYSICS,2016-01-01,144(8):—.
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