THE STUDY OF m2N2 MOLECULE WITH THE SIMETRY GROUP OF D~h AND D2h USING AB INITIO METHOD

rahmi, Elvy and Kusuma , Theresia Sita and aziz, Hermansyah (2014) THE STUDY OF m2N2 MOLECULE WITH THE SIMETRY GROUP OF D~h AND D2h USING AB INITIO METHOD. Working Paper. Pascasarjana Unand. (Unpublished)

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Abstract

New species with molecular formula m2N2, whereas m are elements of period 1-3, in exception of elernents of noble gas,are described for first time. Two isomeric forms of m2N2 Molecule, linear and square, have been examined using ab initio method/ STO-3G in HyperChem Package Pro.6,0. It has been studied how the atomic n influences the electronic properties and the stability of the two isomers. Result of these computations indicated that the bond of m-N or N-N of the linier structures could be a single, double, and triple bonds. While for the square, except for the BNBN, PNPN and NNNN rnolecules, all of the bonds were single bonds. In general, square structure is more stable than that linear. Both for linear and structure, in one class from upper to bottom, or in one period from left to right, the total energy of m2N2 molecule increases.

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