The evaluation of basis set, method and initial geometry on structural properties of a cyclic phosphor amidate compound by SPSS

الموضوعات : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ , Anita Abedi ²

1 - Not-mentioned
2 - Not-mentioned

تاريخ الإرسال : 08 الإثنين , رجب, 1436 تاريخ التأكيد : 08 الإثنين , رجب, 1436 تاريخ الإصدار : 22 الأحد , ربيع الأول, 1426

الکلمات المفتاحية:

ملخص المقالة :

The structural properties of a new cyclic phosphor amide have been investigated in three methods and four basis sets and results have been compared with experimental data by spss. The best level for this type compound is HF/6-31++G** and with considering to this result, at this level, hyper chem input as initial geometry have been evaluated.