کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418656 | 1506995 | 2006 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Multiplets of free d- and f-metal ions: A systematic DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configuration interaction (CI) within the active space of Kohn-Sham (KS) orbitals with open d- or f-shells. The calculation of the CI-matrices is based on a central symmetry decomposition of the energies of all single determinants (micro-states) calculated according to Density Functional Theory (DFT) for frozen KS-orbitals corresponding to the averaged configuration, eventually with fractional occupations, of the d- or f-orbitals and/or the direct calculation of the electrostatic reduced matrix elements (Racah or Slater-Condon parameters) occurring in the corresponding active space. We performed DFT calculations on all divalent and trivalent d2-d8 metal ions, as well as the f2-f12 lanthanide(III) ions. We compare the results of both variants of the method with the data available in the literature. Both procedures yield multiplet energies with an accuracy of about hundred wave numbers and fine structure splitting accurate to less than a tenth of this amount.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 762, Issues 1â3, 2 April 2006, Pages 93-107
Journal: Journal of Molecular Structure: THEOCHEM - Volume 762, Issues 1â3, 2 April 2006, Pages 93-107
نویسندگان
Alain Borel, Claude A. Daul,