Title of article
A theoretical study of the Y4O cluster
Author/Authors
Dai، نويسنده , , Bing and Deng، نويسنده , , Kaiming and Yang، نويسنده , , Jinlong، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
8
From page
188
To page
195
Abstract
Density functional theory (DFT) calculations are performed to study the Y4O molecule in its neutral, anionic, and cationic states. The equilibrium geometries of Y4O, Y4O−, and Y4O+ are trigonal bi-pyramids. The ground states of Y4O, Y4O−, and Y4O+ are triplet (3A1), doublet (2A″), and doublet (2A′), 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.
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1782262
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