NBO Analysis of Structural and Electronic Properties in B30N20
نویسندگان
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.
منابع مشابه
nbo analysis of structural and electronic properties in b30n20
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 naturalbondi...
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عنوان ژورنال
دوره 10 شماره 1
صفحات 1- 9
تاریخ انتشار 2013-04-01
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