臭氧分子平衡构型的第一性原理计算
First Principles Calculations to Study the Equilibrium Configuration of Ozone Molecule
摘要：
本工作描述了使用Hartree-Fock（HF）、Moller-Plesset二阶（MP2）、构型相互作用（CI）和密度泛函理论（DFT）计算研究的臭氧分子的平衡构型。用MP2方法计算了臭氧分子单重态的总能量为-224.97820 a.u.，其比三重态低2.01eV，并且对于单重态，键长和键角已经被估计为分别为1.282 π和116.850。还进行了计算以获得臭氧分子的同分异构激发态的总能量，并且可以看出臭氧分子的基态能量比同分异构激发态的基态能量低1.79 eV。此外，臭氧分子的结合能已被估计为586.89 kJ/mol。用HF、MP2、CI和DFT估算了键长、键角和结合能，并与实验值进行了比较。
英文摘要：
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 Å 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.
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