摘要
运用密度泛函理论(DFT)的B3LYP方法在6-311++G**水平上,对基态CH2、C2H分子的结构进行了优化计算,得到CH2分子的稳定结构为C2v构型,电子态为X3B1,平衡核间距RCH=0.1079 nm、离解能De=8.037 eV;C2H分子的稳定结构为C∞v构型,电子态为X2∑g+,平衡核间距RCH=0.1059 nm、RCC=0.1211 nm、离解能De=12.05 eV,用多体项展式理论推导了基态CH2和C2H分子的解析势能函数,其等值势能图准确再现了基态CH2和C2H分子的结构特征及其势阱深度与位置.
The density function (B3LYP) method has been used to optimize the possible ground-state structures of CH2and C2H molecules. The results show that the ground state of CH2 molecule has C2v symmetry and is in the X^3B1 state. The parameters of structure are RCH = 0. 1079 nm, De = 8. 037 eV, respectively. The results also show that the ground state of C2H molecule has C∞v symmetry and is in the X^2∑g^+ state. The parameters of structure are RCH = 0. 1059 nm, RCC = 0. 1211 nm, De = 12.05 eV, respectively. The potential energy functions of CH2 and C2H have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules.
出处
《四川大学学报(自然科学版)》
CAS
CSCD
北大核心
2008年第4期879-886,共8页
Journal of Sichuan University(Natural Science Edition)
基金
贵州省教育厅自然科学重点课题(2005105)
贵州省优秀科技教育人才省长专项基金项目(黔省专合字(2006113))