UX(X=H,F,Cl,Br)的分子结构与势能函数

Structure and Potential Energy Function of UX (H, F, Cl, Br) Molecule

用密度泛函B3LYP方法对UX(X=H,F,Cl,Br)分子体系进行了理论研究,结果表明,这些分子的基态电子状态分别是X4Ⅱ、X6∑、X2∑、X6∑;势能函数为Murrell-Sorbie势函数,并得到了相应的几何性质、力学性质和光谱数据。

Researching UX（X=H,F,Cl,Br） molecule systems shows that electronic states of these occupying ground state are with density function （B3LYP） method theoretically X^4 Ⅱ,X^6∑,X^2∑and X^6∑;potential energy function is Murrell-Sorbie potential function.And then,corresponding properties of geometric phase, mechanics and spectrum data are also derived.