A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-
Roy, SK; Jian, T; Lopez, GV; Li, WL; Su, J; Bross, DH; Peterson, KA; Wang, LS; Li, J; 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.
2016
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号144期号:8页码:
文章类型期刊文献
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.
关键词Spin-orbit Wave-functions Basis-sets Infrared-spectra Configuration-interaction Perturbation-theory Quantum-chemistry Uo2 Molecule Atoms Matrix
DOI10.1063/1.4942188
收录类别SCI
语种英语
WOS记录号WOS:000371618800033
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25633
专题中科院上海应用物理研究所2011-2018年
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.
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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,2016,144(8):—.
APA Roy, SK.,Jian, T.,Lopez, GV.,Li, WL.,Su, J.,...&Peterson, KA .(2016).A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-.JOURNAL OF CHEMICAL PHYSICS,144(8),—.
MLA Roy, SK,et al."A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-".JOURNAL OF CHEMICAL PHYSICS 144.8(2016):—.
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