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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Majid Monajjemi ¹ , Anita Abedi ²

1 - Not-mentioned
2 - Not-mentioned

تاریخ دریافت : 1394/02/07 تاریخ پذیرش : 1394/02/07 تاریخ انتشار : 1384/02/11

کلید واژه:

چکیده مقاله :

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.