Application of Abinitio Molecular Orbtal Calculations to the Structural of Minomethanephosphine
| المصدر: | مجلة العلوم والدراسات الإنسانية |
|---|---|
| الناشر: | جامعة بنغازي - كلية الآداب والعلوم بالمرج |
| المؤلف الرئيسي: | Mohammed, Salsabeel Abduljalil (Author) |
| مؤلفين آخرين: | Abdulrraziq, Hawwa Saed (Co-Author) , Abubaker, Aziza Mohammed (Co-Author) , A. B., Abdulhakeem (Co-Author) , Najar, Adel M. (Co-Author) |
| المجلد/العدد: | ع47 |
| محكمة: | نعم |
| الدولة: |
ليبيا |
| التاريخ الميلادي: |
2018
|
| الشهر: | يناير |
| الصفحات: | 1 - 4 |
| DOI: |
10.37376/1571-000-047-007 |
| ISSN: |
2312-4962 |
| رقم MD: | 1045157 |
| نوع المحتوى: | بحوث ومقالات |
| اللغة: | الإنجليزية |
| قواعد المعلومات: | HumanIndex |
| مواضيع: | |
| كلمات المؤلف المفتاحية: |
Ab Initio | Molecular Geometry | Total Energy Calculations
|
| رابط المحتوى: |
عدد مرات التحميل
1
| المستخلص: |
Ab initio RHF/3-21G molecular-orbital calculations have been performed on Amionmethane phosphine as bidentate ligand. The results give a value of -434.24014 kJ/mol for total energy, 14.60768 eV for HOMO/LUMO gap and 4.9640 for LUMO energy. The calculat ions also predicate the symmetry point group and dipole moment (D) of molecule which were C1 and 2.0911 respectively. However, the angles and bond length were calculated as well. The charges and ionization energy for molecules were calculated; the results give a values of 1st ;9.645, 2nd ;15.24 and 3rd ; 23.26 eV. |
|---|---|
| ISSN: |
2312-4962 |
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