کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7748010 | 1498729 | 2015 | 33 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comprehensive insight into molecular magnetism via CONDON: Full vs. effective models
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی معدنی
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چکیده انگلیسی
Analyzing the magnetic properties of molecular compounds means unraveling the electronic multiplet structure and properties of molecules on a small-energy scale. Various models have been introduced in the past to describe molecular magnetic characteristics, and to overcome associated limits of computational resources. Herein, model calculations based on effective theory, ligand-field theory and ab initio methods are critically compared and discussed. Using our computational framework CONDON, selected examples of magnetically anisotropic lanthanide and actinide systems point out their drawbacks and opportunities, and explicitly reveal exaggerated statements found in literature regarding their applicability and potentials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Coordination Chemistry Reviews - Volumes 289â290, 15 April 2015, Pages 137-148
Journal: Coordination Chemistry Reviews - Volumes 289â290, 15 April 2015, Pages 137-148
نویسندگان
Jan van Leusen, Manfred Speldrich, Helmut Schilder, Paul Kögerler,