摘要The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie--Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2V, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N--O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
Abstract：The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie--Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2V, X2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N--O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
SHAO Ju-Xiang;ZHU Zheng-He;CHENG Xin-Lu;YANG Xiang-Dong. Potential Energy Surfaces of Nitrogen Dioxide for the Ground State[J]. 中国物理快报, 2007, 24(7): 1879-1882.
SHAO Ju-Xiang, ZHU Zheng-He, CHENG Xin-Lu, YANG Xiang-Dong. Potential Energy Surfaces of Nitrogen Dioxide for the Ground State. Chin. Phys. Lett., 2007, 24(7): 1879-1882.
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