Kr-HF体系的分析势能函数再研究

Molecular structure and analytical potential energy function for Kr-HF system

根据所得到Kr HF体系的两种弱结合分子的结构参数、离解能和谐性力常数 ,采用多体项展式方法 ,对Kr HF体系的性质和势能函数重新进行了研究。导出KrHF(X1Σ+)基态分子的分析势能函数 ,获得KrHF(X1Σ+)体系的势能面。考察了这个势能函数的基本性质 ,准确地复现出Kr

Two kinds of equilibrium structures. linear KrHF and KrFH, have been optimized. Equilibrium geometries, dissociation energies and force constants for the two Van der waals complexes have been calculated using Gaussian 94 program with QCISD/6-311G  method. Analytical potential energy function for Kr HF system has been derived using many body expansion method based on the result before. Linear structures KrHF and KrFH have been rationalized and the main characterstics have been studied on the potential surface.