First Principles Calculations to Study the Equilibrium Configuration of   Ozone Molecule
  The present work describes the equilibrium configuration of the ozone molecule studied using the Hartree-Fock (HF), Moller-Plesset second order (MP2), Configuration interaction (CI), and Density functional theory (DFT) calculations. With the MP2 calculations, the total energy for the singlet state of ozone molecule has been estimated to be -224.97820 a.u., which is lower than that of the triplet state by 2.01 eV and for the singlet state the bond length and the bond angle have been estimated to be 1.282 {\AA} and 116.850 respectively. Calculations have also been performed to obtain the total energy of the isomeric excited state of ozone molecule and it is seen that the ground state energy of the ozone molecule is lower than that of the isomeric excited state by 1.79 eV. Furthermore, the binding energy of the ozone molecule has been estimated to be 586.89 kJ/mol. The bond length, bond angle and the binding energy estimated with HF, MP2, CI and DFT are compared with the previously reported experimental values. 
Laxman Mainali, Devendra Raj Mishra, Mukunda Mani Aryal
cond-mat.mtrl-sci physics.chem-ph