NFX(X=-1,0,+1)分子离子基态的结构与势能函数

NF^X(X=-1,0,+1)分子离子基态的结构与势能函数

摘要: 用密度泛函理论的B3LYP方法,分别以6-311++g(df,3pd),6-311g(3d,3p)和6-311++g(3df,3pd)为基函数对NF分子、NF⁺和NF^-离子基态进行几何优化和频率计算,并进行单点能扫描计算.用最小二乘法拟合得到NF^X(X=-1,0,+1)分子离子基态的Murrell-Sorbie势能函数.利用得到的解析势能函数计算出的NF分子和NF⁺离子基态光谱常数(B_e,α_e,ω_e,ω_eχ_e)与实验值符合很好.首次得到NF^-离子基态的光谱常数(B_e,α_e,ω_e,ω_eχ_e)和力常数(f₂,f₃,f₄),为NF-离子基态的后期研究提供理论参考.

Abstract: Density functional theory B3LYP method is used to optimize ground-state structures of NF molecule,NF⁺ and NF^- molecule ions with 6-311+ +g(df,3pd),6-311g(3d,3p) and 6-311+ +g(3df,3pd) basis sets,respectively.Frequency and single-point energy scan for NF^X(X=-1,0,+1) are calculated.With the least-square method,spectral parameters (B_e,α_e,ω_e,ω_eχ_e) of NF molecule and NF⁺ ion ground state are fitting to Murrell-Sorbie functions.Calculated results are in good agreement with experiments.Spectral parameters (B_e,α_e,ω_e,ω_eχ_e) and force constants (f₂,f₃,f₄) of NF^- molecular ion ground state are shown.