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Ab initio and DFT study of Octanitrocubane.


GW Ejuh
NJ Marie
AN Singh

Abstract

The molecular stability, structure, dipole moment, charge transfer, polarizability and energy of Octonitrocubane have been studied by using ab- initio Quantum Mechanical calculations. We have used the Restricted Hartree-Fock (RHF) and density functional Becke3LYP (B3LYP) theories by employing 6-31G, 6- 31++G** and 6-311++G** basis sets for inclusion of electron correlation.

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eISSN: 1116-4336