NBO Analysis of Structural and Electronic Properties in B30N20

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Rahim Esmkhani ¹ , Majid Monajjemi ²

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تاریخ دریافت : 1393/02/05 تاریخ پذیرش : 1393/02/05 تاریخ انتشار : 1392/01/12

کلید واژه: DFT calculation, Boron-Nitride (B30N20), Primitive, NBO analysis, Exchange and&#x0D, &#x0D, correlation ene,

چکیده مقاله :

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBonding Orbital (NBO) analysis were performed on the B30N20 at the B3LYP/6-31G level of theory.