کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5399148 | 1392674 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio theoretical study of 4fâ5d transitions in Eu2+-doped CaF2: (2) Augmented-basis-set-study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Ab initio theoretical study of 4fâ5d transitions in Eu2+-doped CaF2: (2) Augmented-basis-set-study Ab initio theoretical study of 4fâ5d transitions in Eu2+-doped CaF2: (2) Augmented-basis-set-study](/preview/png/5399148.png)
چکیده انگلیسی
We report the ab initio embedded cluster calculations of Eu2+-doped CaF2. The 4fâ5d transition bands were identified based on the complete active space self-consistent field (CASSCF) and the second order perturbation theory (CASPT2) calculations for the energies of the Eu2+ 4f7 and 4f65d1 states including the spin-orbit interactions. The active space was derived by distributing 13 electrons (7 open-shell α electrons plus 3 α and 3 β electrons) in 15 active molecular orbitals with Eu 4f, 5d, and 5p as main characters. To improve the theoretical prediction of the absorption spectra, we added both the diffuse functions on F atoms and the basis functions on the second neighbor Ca atoms to the basis set used in our previous paper [J. Lumin. 145 (2014) 941]. As a result, the predicted 4fâ5d (t2g) transition energy and intensity patterns improved slightly; they were also in better agreement with the experimental absorption spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Luminescence - Volume 169, Part B, January 2016, Pages 601-605
Journal: Journal of Luminescence - Volume 169, Part B, January 2016, Pages 601-605
نویسندگان
Fumihiko Aiga, Ryosuke Hiramatsu, Kunio Ishida,