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Register a new userUsing the Electronic Density Functional Theory (DFT) to Studying Some of Uranium Compounds
استخدام نظرية تابعية الكثافة الإلكترونية (DFT) لدراسة بعض مركبات اليورانيوم
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تمّ في هذا العمل دراسة بعض مركبات اليورنيوم باستخدام المجموعة القاعدية SDDALL ضمن طريقة B3LYB التي تعتمد على نظرية تابعية الكثافة الإلكترونية (DFT), و ذلك لما تملكه هذه الطريقة من دقة عالية و موثوقية كبيرة بالنسبة للنتائج التي يتم الحصول عليها.
In this work some of Uranium compounds have been studied using B3LYB/SDDALL Basis set and electron density theory (DFT), That is because of the high accuracy and reliability for the results obtained.
References used
GAGLIARDI L. and ROOS O., 2000, “Uranium triatomic compounds XUY (X ,Y = C, N, O): a combined multicongurational second order perturbation and density functional study,” Chem. Phys. Lett., vol. 331, no. December, pp. 229–234
MAJUMDAR D. and BALASUBRAMANIAN K., 2005, “Theoretical studies on the electronic structures of [uranyl] and its metal salts: M2UO2(CO3)2 (M = Li and Na),” Mol. Phys., vol. 103, no. 6, pp. 931–938
ROOS O. and DYKE J. M., 2001, “On the Electronic Structure of the UO 2 Molecule,” J. Phys. Chem., vol. 105, pp. 10602– 10606
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