NBO Analysis of Structural and Electronic Properties in B30N20

Authors

  • Majid Monajjemi
  • Rahim Esmkhani -
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 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.

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Journal title

volume 10  issue 1

pages  1- 9

publication date 2013-04-01

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