Physics – Condensed Matter – Materials Science
Scientific paper
2011-02-05
Physics
Condensed Matter
Materials Science
12 pages, 5 Figures and 9 Tables
Scientific paper
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.
Aryal Mukunda Mani
Mainali Laxman
Mishra Devendra Raj
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