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.
Published
2013-07-17
Section
Articles

Journal Identifiers


eISSN: 1116-4336