Potential Energy Surfaces of Nitrogen Dioxide for the Ground State

The potential energy function of nitrogen dioxide with the C_2v 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(C_2V, 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 C_2v, C_s and D_8h symmetries, such as equilibrium geometry structures and energies, are
calculated by the ab initio (CBS-Q) method.