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Electronic Structure Of ermanabenzenes:Using B3-LYP Density Functional Theory | ||
| Journal of University of Babylon | ||
| Article 1, Volume 21, Issue 3, 2013, Pages 1007-1014 | ||
| Authors | ||
| Hamed Ibraheem Aboud; Huda Bukheet Hassan | ||
| Abstract | ||
| The electronic distribution ,energies and infrared spectra for benzene and Germanabenzenes molecules group were studied using density function theory at B3LYP/6-31G** level .The calculations include the total energy ,geometrical structure , ionization potential, electron affinity, chemical potential, hardness and energy gap. From the results, it is found that the new aromatic molecules are more stable than benzene, these Germanabenzenes have small total energy and small energy gap .these calculations have been performed using Gaussian 03 program. | ||
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