Modeling the Photoelectron Spectra of MoNbO2- Accounting for Spin Contamination in Density Functional Theory

Thompson Lee M.; Hratchian Hrant P.

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Modeling the Photoelectron Spectra of MoNbO2- Accounting for Spin Contamination in Density Functional Theory

机译：基于密度泛函理论的自旋污染MoNbO2-的光电子光谱建模

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Spin contamination in density functional studies has been identified as a cause of discrepancies between theoretical and experimental spectra of metal oxide clusters such as MoNbO2. We perform calculations to simulate the photoelectron spectra of the MoNbO2 anion using broken-symmetry density functional theory incorporating recently developed approximate projection methods. These calculations are able to account for the presence of contaminating spin states at single-reference computational cost. Results using these new tools demonstrate the significant effect of spin-contamination on geometries and force constants and show that the related errors in simulated spectra may be largely overcome by using an approximate projection model.

机译：密度泛函研究中的自旋污染已被确定为金属氧化物簇（例如MoNbO2）的理论光谱与实验光谱之间存在差异的原因。我们使用破碎对称密度泛函理论并结合了最近开发的近似投影方法来进行计算，以模拟MoNbO2阴离子的光电子光谱。这些计算能够以单参考计算成本来考虑污染自旋态的存在。使用这些新工具的结果证明了自旋污染对几何形状和作用力常数的显着影响，并表明通过使用近似投影模型可以大大克服模拟光谱中的相关误差。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第32期|共8页
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Thompson Lee M.; Hratchian Hrant P.;
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1. Modeling the Photoelectron Spectra of MoNbO2- Accounting for Spin Contamination in Density Functional Theory [J] . Thompson Lee M., Hratchian Hrant P. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第32期

机译：基于密度泛函理论的自旋污染MoNbO2-的光电子光谱建模
2. Modeling photoelectron spectra of conjugated oligomers with time-dependent density functional theory [J] . Salzner U. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第41期

机译：时变密度泛函理论模拟共轭低聚物的光电子光谱
3. Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers [J] . Takao Otsuka, Seiji Koizumi, Kazunaka Endo, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2002,第1a3期

机译：使用模型二聚体通过密度泛函理论计算得出聚合物的理论X射线光电子和俄歇电子能谱
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5. A variational framework for spectral discretization of the density matrix in Kohn Sham density functional theory. [D] . Wang, Xin. 2015

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6. Growthof an Ultrathin Zirconia Film on Pt3Zr Examined by High-ResolutionX-ray Photoelectron SpectroscopyTemperature-Programmed Desorption Scanning Tunneling Microscopyand Density Functional Theory [O] . Hao Li, Joong-Il Jake Choi, Wernfried Mayr-Schmölzer, -1

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7. Modeling photoelectron spectra of conjugated oligomers with time-dependent density functional theory [O] . Salzner, U. 2010

机译：时变密度泛函理论模拟共轭低聚物的光电子光谱

Modeling the Photoelectron Spectra of MoNbO2- Accounting for Spin Contamination in Density Functional Theory

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