Detailed interpretation of the 5f-6d absorption spectrum of U~(3+) in Cs2NaYCl6 and high pressure effects based on an ab initio simulation

Fernando Ruiperez; Zoila Barandiaran; Luis Seijo

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Detailed interpretation of the 5f-6d absorption spectrum of U~(3+) in Cs2NaYCl6 and high pressure effects based on an ab initio simulation

机译：基于从头算模拟对Cs2NaYCl6中U〜（3+）的5f-6d吸收光谱和高压效应的详细解释

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The 5f->6d(t_(2g)) absorption spectrum of U~(3+)-doped Cs2NaYCl6 is simulated with a quantum chemical ab initio embedded-cluster approach applied to U~(3+) substitutional defects of O_h local symmetry. The first-principles results help to provide a detailed interpretation of the very rich experimental absorption spectrum of this material between 14 000 and 25 000 cm~(-1). Also, the effects of high pressures up to 26 kbars on the absorption spectrum are predicted, the most relevant feature being a redshift of around 21 cm~(-1)/kbar, which is the fingerprint of a bond length shortening upon 5f->6d(t_(2g)) excitation.

机译：利用量子化学从头算嵌入簇方法，对U_（3+）掺杂的Cs2NaYCl6的5f-> 6d（t_（2g））吸收光谱进行了模拟，并将其应用于O_h局部对称的U〜（3+）取代缺陷。第一性原理结果有助于详细解释这种材料在14000至25000 cm〜（-1）之间非常丰富的实验吸收光谱。而且，预测了高达26 kbars的高压对吸收光谱的影响，最相关的特征是约21 cm〜（-1）/ kbar的红移，这是5f时键长缩短的指纹-> 6d（t_（2g））激发。

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《The Journal of Chemical Physics》 |2007年第14期|共7页
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Fernando Ruiperez; Zoila Barandiaran; Luis Seijo;
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1. Detailed interpretation of the 5f-6d absorption spectrum of U~(3+) in Cs2NaYCl6 and high pressure effects based on an ab initio simulation [J] . Fernando Ruiperez, Zoila Barandiaran, Luis Seijo The Journal of Chemical Physics . 2007,第14期

机译：基于从头算模拟对Cs2NaYCl6中U〜（3+）的5f-6d吸收光谱和高压效应的详细解释
2. Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein [J] . Christine M. Isborn, Andreas W. Gotz, Matthew A. Clark Journal of chemical theory and computation: JCTC . 2012,第12期

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3. Berry pseudorotation mechanism for the interpretation of the F-19 NMR spectrum in PF5 by ab initio molecular dynamics simulations [J] . Raynaud C, Maron L, Daudey JP, Chemphyschem: A European journal of chemical physics and physical chemistry . 2006,第2期

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4. Ab-initio analysis for optical absorptions spectra of Ce{sup}(3+) - doped solid-state laser crystals [C] . Takugo Ishii, Tetsuya Tohei, Koji Fujimura, Pacific Rim Conference on Lasers and Electro-Optics . 2001

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5. The complex behavior of nitrogen under pressure: Ab initio simulation of the properties of structures and shock waves. [D] . Mattson, William David. 2003

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6. Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein [O] . Christine M. Isborn, Andreas W. Götz, Matthew A. Clark, -1

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7. Detailed interpretation of the 5f-6d absorption spectrum of U3+ in Cs2NaYCl6 and high pressure effects based on an ab initio simulation [O] . Ruipérez, Fernando, Barandiarán, Zoila, Seijo, Luis 2007

机译：详细解释了Cs2NaYCl6中U3 +的5f-6d吸收光谱和基于ab initio模拟的高压效应
8. Effects of High Pressures on the Absorption Spectrum of Azobenzene [R] . Kadhim, A. H., Offen, H. W. 1966

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Detailed interpretation of the 5f-6d absorption spectrum of U~(3+) in Cs2NaYCl6 and high pressure effects based on an ab initio simulation

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