摘要:
应用群论及原子分子反应静力学的方法,导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G＊＊优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为CS构型,电子组态为X1A＇,平衡核间距分别为RH—N=0.1065nm,RN—O=0.1200nm,键角∠H—N—O=108.60°,离解能De=15.379eV.基态简正振动频率分别为：弯曲振动频率ν1=1575.6351cm-1,对称伸缩振动频率ν2=1673.2890cm-1,反对称伸缩振动频率ν3=2837.7856cm-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能.
Abstract:
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 equilibrium parameters of the structure are RH—N=0.1065nm,RN—O=0.1200 nm,∠H—N—O=108.60°,dissociation energy De=15.379 eV,bending vibrational frequency ν1=1575.6351 cm-1,symmetric stretch frequency ν2=1673.2890 cm-1,and asymmetric stretch frequency ν3=2837.7856 cm-1.Then the analytic potential energy function of HNO molecule is derived by the many-body expansion theory.The potential curves correctly describe the configurations and the dissociation energy for the HNO molecule.
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