物理学报2011，Vol.60Issue(11)：219-223,5.
HNO分子基态的结构与解析势能函数研究
The structure and analytical potential energy function of the ground state of HNO molecule
摘要
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.关键词
势能函数/光谱常数/密度泛函方法Key words
potential energy function/spectrum data/density functional method分类
数理科学引用本文复制引用
赵俊,曾晖,朱正和..HNO分子基态的结构与解析势能函数研究[J].物理学报,2011,60(11):219-223,5.基金项目
国家自然科学基金 （）
湖北省教育厅科学研究项目（批准号：Q20111305 B20101303）资助的课题~~ （）
