Ab initiodetermination of Kα line strengths and energies in transition metal atoms
نویسندگان
چکیده
منابع مشابه
An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms
The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2012
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/388/3/032034