Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX+ (X = Cl, Br, and I)
نویسندگان
چکیده
منابع مشابه
Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations
Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation generally results in the shrinkage in a and the expansion of c. Relaxed BiOCl, BiOBr, and BiOI present indirect band ...
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Six BiOX1-xYx (X, Y = F, Cl, Br, and I) solid solutions have been systematically investigated by density functional theory calculations. BiOCl1-xBrx, BiOBr1-xIx, and BiOCl1-xIx solid solutions have very small bowing parameters; as such, some of their properties increase almost linearly with increasing x. For BiOF1-xYx solid solutions, the bowing parameters are very large and it is extremely dif...
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15 صفحه اولElectronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides.
The potential energy surfaces of the group 17 XF3 (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C(2v) structures are computed for ClF3, BrF3, and IF3, while we predict that an average D(3h) structure would be experimentally observed for AtF3. Electron correlation and ...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2019
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.9b02486