KrFH体系的势能函数与反应动力学研究(Ⅰ)基态KrFH的分析势能函数

POTENTIAL ENERGY FUNCTION AND REACTION DYNAMICS FOR KrFH SYSTEM (Ⅰ)ANALYTICAL POTENTIAL ENERGY FUNCTION FOR KrFH IN THE GROUND STATE

使用ａｂｉｎｉｔｉｏ计算ＨＦ／ＬＡＮＬ２ＤＺ方法优化出了基态ＫｒＨＦ为Ｃ∞ｖ结构，而基态ＫｒＦＨ为Ｃｓ结构，同时，计算了平衡几何和离解能，并用ａｂｉｎｉｔｉｏ计算ＭＰ２／ＬＡＮＬ２ＤＺ方法计算了谐性力常数。应用多体项展式法导出了ＫｒＦＨ（Ｘ１Ａ′）体系的分析势能函数。

The present paper has Optimized the C ∞v structure of the ground state for KrHf and the C sstructure of the ground state for KrFH, and then, calculated the equilibrium geometries and sissociation energies using HF/LANL2DZ method. The harmomic force constants have been calculuted using MP2/LANL2DZ. The analytical potential euergy function for LrFH (X 1A′) has been derived with many body expansion method and the main characteristic has been studied on the potential energy surface.