The structure and analytical potential energy function of the ground state of HNO molecule
HNO分子基态的结构与解析势能函数研究

The ground electronic state and the reasonable dissociation limit of HNO molecule are determined based on the group theory and the atomic and molecular reaction statics.The energy,the equilibrium geometry and the harmonic frequency of the ground electronic state of HNO are calculated using the density functional theory B3LYP method in combination with the 6-311G basis set.The computational results show that the ground state of HNO molecule has CS symmetry,its ground electronic state is X1A',and the equilibr...