حسابات كمومية لشاردة اليورانيل في إطار نظرية هارتري-فوك

Abstract EN

In this work, the method of Hartree - Fock was applied in order to study how the uranyl fragment is associated with H2O molecules.

The structure, the relative energy, the vibration modes, and frequencies of vibration of the compounds formed were determined.

Results obtained using Hartree- Fock calculations show the structures geometry in equilibrium state is dependent on the way of how molecules of H2O were linked-up with shrapnel uranyl, which preferably take place at the level of uranyl fragment.

Values and patterns of the vibration frequencies of structures in equilibrium state were calculated on the potential energy surface.

In addition, coordination and dissociation energy were calculated.

As results of this work, stable structure of the compound UO2 (H2O) 6 2+ was not possible to obtain.

This is due to the fact that the sixth water molecule tendency is to be in the second layer the uranyl fragment.