基态UC2分子的结构和势能函数

采用密度泛函理论 (DFT)的B3LYP方法和相对论有效原子实势理论模型 (RECP) ,对UC2 分子可能的结构进行优化计算 ,得到UC2 分子稳定构型为角形C -U -C(C2v) ;由微观可逆性原理 ,判断了UC2 分子的离解极限 ;并且导出了基态UC2 分子 (X 5B1)的多体项展式势能函数 ,其势能面等值图展现了C -U -C(C2v)稳定结构 ;根据势能面等值图 ,讨论了C +UC(X 3 П)反应和U +C2 (X 1∑+ g)反应的势能面静态特征

The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule

The density function (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structure of the ground state of UC 2 molecule, which is angular C-U-C, whose equilibrium nuclear distance and dissociation energy are R uc=0.21276 nm, R cc=0.15253 nm and -10.5197 eV. The analytic potential energy function of the ground state of UC 2(X 5B 1) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters, dissociation energy and force constants, which is successfully used for describing the equilibrium geometry of UC 2 (X 5B 1). Finally, the atomic and molecular reaction dynamic processes for the collisions system of C+UC and U+C 2 have been discussed based on the given analytic potential energy function.