Title of article :
NBO Analysis of Structural and Electronic Properties in B30N20
Author/Authors :
Esmkhani, Rahim Islamic Azad University, Tehran , Monajjemi, Majid Department of Chemistry - Tehran Science and Research Branch - Islamic Azad University, Tehran
Abstract :
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 studied
molecule have been performed using Gaussian 03 program. A mathematical equation of third degree
was exploited for the correlation and exchange energy with the number of primitives. The Natural
Bonding Orbital (NBO) analysis were performed on the B30N20 at the B3LYP/6-31G level of theory.
Keywords :
DFT calculation , Boron-Nitride (B30N20) , Primitive , NBO analysis , Exchange and correlation energy
Journal title :
Astroparticle Physics
