The Electron-donor Property of Zirconia
نویسندگان
چکیده
منابع مشابه
Electron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps
To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...
متن کاملElectron Paramagnetic Resonance Studies of the Effects of π-donor Ligand and B18N18 Nanoring Field on Energy Gaps
To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...
متن کاملInvestigation of electron and hydrogenic-donor states confined in a permeable spherical box using B-splines
Effects of quantum size and potential shape on the spectra of an electron and a hydrogenic-donor at the center of a permeable spherical cavity have been calculated, using linear variational method. B-splines have been used as basis functions. By extensive convergence tests and comparing with other results given in the literature, the validity and efficiency of the method were confirmed.
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Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...
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چکیده: فرض کنید که تابعی از اپسیلون یک مجموع نامتناهی از احتمالات موزون مربوط به مجموع های جزئی براساس یک دنباله از متغیرهای تصادفی مستقل و همتوزیع باشد، و همچنین فرض کنید توابعی مانند g و h وجود دارند که هرگاه امید ریاضی توان دوم x متناهی و امیدریاضی x صفر باشد، در این صورت می توان حد حاصلضرب این توابع را بصورت تابعی از امید ریاضی توان دوم x نوشت. حالت عکس نیز برقرار است. همچنین ما با استفاده...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1982
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.55.315