Abstract
In the study of the N 20 molecule with an I h symmetry group, the following methods were applied: 6-31G, 3-21G and STO-3G ab initio and PM3 semiempirical MO methods. Both geometrical optimization and frequency calculations are reported. Results of optimized bond distances ( d N N ), first ionization potential, ΔH a , ΔG a and bond energy, for the cases of 6-31G, 3-21G, and PM3 showed that the N 20 molecule is a highly stable compound with a delocalized NN single bonded cluster structure.
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