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引用
期刊论文
A theoretical study of the Y4O cluster
Chemical Physics Letters 364(2002)188-195,-0001,():
Density functional theory (DFT) calculations are performed to study the Y4O molecule in its neutral, anionic, and cationic states. The equilibrium geometries of Y4O, Y4Oˉ, and Y4O+ are trigonal bi-pyramids. The ground states of Y4O, Y4Oˉ, and Y4O+ are triplet (3A1), doublet (2A00), and doublet (2A0), respectively. Time-dependent DFT is used to calculate the excited states. A theoretical assignment for the features in the experimental photoelectron spectrum is given. All results obtained are in good agreement with the available experimental data.
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