In order to investigate the ligand to metal charge transfer (LMCT) energies of Eu 3+ in Y 2 O 3 and Y 2 O 2 S, we performed first-principles calculations using ##IMG## [http://ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn1.gif] {${{\mathrm{EuO}}_{6}}^{9-}$} and ##IMG## [http://ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn2.gif] {${{\mathrm{EuY}}_{12}{{\rm{O}}}_{6}}^{27+}$} clusters for Y 2 O 3 and ##IMG## [http://ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn3.gif] {${{\mathrm{EuO}}_{4}{{\rm{S}}}_{3}}^{11-}$} and ##IMG## [http://ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn4.gif] {${{\mathrm{EuY}}_{15}{{\rm{O}}}_{4}{{\rm{S}}}_{3}}^{34+}$} clusters for Y 2 O 2 S by the relativistic Discrete Variational Multi-Electron (DVME) method based on the configuration interaction (CI) approach, ...

中文翻译：

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Eu 2+在Y 2 O 3和Y 2 O 2 S中的电荷转移跃迁的第一性原理计算

为了研究Y 2 O 3和Y 2 O 2 S中Eu 3+的配体到金属的电荷转移（LMCT）能量，我们使用## IMG ## [http：//ej.iop .org / images / 2162-8777 / 9/6/066005 / jssaba765ieqn1.gif] {$ {{\ mathrm {EuO}} _ {6}} ^ {9-} $}和## IMG ## [http： //ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn2.gif] {$ {{\ mathrm {EuY}} _ {12} {{\ rm {O}}} _ {6 }} ^ {27 +} $}的Y 2 O 3和## IMG ##群集[http://ej.iop.org/images/2162-8777/9/6/066005/jssaba765ieqn3.gif] {$ {{\ mathrm {EuO}} _ {4} {{\ rm {S}}} _ {3}} ^ {11-} $}和## IMG ## [http://ej.iop.org/ images / 2162-8777 / 9/6/066005 / jssaba765ieqn4.gif] {$ {{\ mathrm {EuY}} _ {15} {{\ rm {O}}} _ {4} {{\ rm {S} }} _ {3}} ^ {34 +} $}通过基于配置交互（CI）方法的相对论离散变分多电子（DVME）方法对Y 2 O 2 S进行聚类，...