حسابات كمومية لشاردة اليورانيل في إطار نظرية هارتري-فوك
Other Title(s)
Quantum mechanical calculations of the ion uranyl in the framework of Hartree-Fock theory
Author
Source
مجلة جامعة دمشق للعلوم الأساسية
Issue
Vol. 33, Issue 2 (31 Dec. 2017), pp.15-41, 27 p.
Publisher
Publication Date
2017-12-31
Country of Publication
Syria
No. of Pages
27
Main Subjects
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.
American Psychological Association (APA)
جودية، نبيل فضل الله. 2017. حسابات كمومية لشاردة اليورانيل في إطار نظرية هارتري-فوك. مجلة جامعة دمشق للعلوم الأساسية،مج. 33، ع. 2، ص ص. 15-41.
https://search.emarefa.net/detail/BIM-925184
Modern Language Association (MLA)
جودية، نبيل فضل الله. حسابات كمومية لشاردة اليورانيل في إطار نظرية هارتري-فوك. مجلة جامعة دمشق للعلوم الأساسية مج. 33، ع. 2 (2017)، ص ص. 15-41.
https://search.emarefa.net/detail/BIM-925184
American Medical Association (AMA)
جودية، نبيل فضل الله. حسابات كمومية لشاردة اليورانيل في إطار نظرية هارتري-فوك. مجلة جامعة دمشق للعلوم الأساسية. 2017. مج. 33، ع. 2، ص ص. 15-41.
https://search.emarefa.net/detail/BIM-925184
Data Type
Journal Articles
Language
Arabic
Notes
يتضمن مراجع ببليوجرافية : ص. 39-41
Record ID
BIM-925184