X_2-苯复合物(X=F,Cl,Br,I)的密度函数理论计算研究

DFT Reaserch of the X_2-Benzene Complexes(X=F,Cl,Br,I)

用密度函数理论计算了卤素分子-苯复合物(X2-C6H6,X=F,Cl,Br,I)6种构型(R,η6,η2a,η1a,η2b,η1b)的结构、稳定化能、振动频率和电子跃迁能。结果显示,η2a或η1a倾斜构型是X2-C6H6复合物的最稳定结构,它们的振子强度随卤素原子的原子序数的增大而增强。η1a构型是F2-C6H6复合物中对光吸收起最主要作用的构型,而η1a和η2a可能共同对X2-C6H6复合物(X=Cl,Br,I)的光吸收起作用。

In this paper, the structure, stabilization energy, vibration frequency and the electron transition energy of the six configurations（R,η6,η2a,η1a,η2b,η1b） are calculated for Halogen-benzene complexes （X2-C6H6 ,X= F,Cl,Br,I） using the density function theory （DFT） computations. The results show that the configurations of η2a and η1a are the most stable structures of the X2-C6 H6 complexes, and their oscillator strengthes become larger as X goes from F to Cl, Br and to I. The η1a configuration of the F2- C6 H6 complex or the η2a and η1a configurations of X2-C6 H6 complexes（X; Cl,Br, I） play the central role in their photo absorption.