期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 4, 页码 887-894出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b03441
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry Program [DE-SC0001136]
Restricted-active-space wave function calculations including spin-orbit coupling, in combination with Kohn-Sham density functional calculations of vibrational modes, were used to determine the vibronic and electronic absorption intensities of the near-infrared electric dipole-forbidden 5f-5f transitions of representative uranium(V) hexa-halide complex ions. The agreement with experimentally assigned vibronic and electronic transitions measured for powder or solution samples of salts of the complex ions is reasonable overall and excellent for the experimentally best-resolved E-5/2u -> E'(5/2u) bands. The intensity of the vibronic transitions may be borrowed from ligand-to-metal charge-transfer excitations as well as 5f-to-6d metal-centered transitions. Magnetically allowed electronic transitions contribute to the two lower-frequency bands of the ligand-field spectrum.
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