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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Comprehensive insight into molecular magnetism via CONDON: Full vs. effective models
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 289–290, 15 April 2015, Pages 137-148
نویسندگان
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