摘要
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)
The density function (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structure of the ground state of UC2 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 UC2 (X B-5(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 UC2 ( X B-5(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.
基金
国家自然科学基金资助项目 (10 0 76 0 10 )
关键词
UC2
分子结构
势能函数
UC2
molecular structure
potential energy function
