C_(74)的结构、电子光谱及三阶非线性光学性质的理论研究

Theoretical Study of the Structure, Spectra and Nonlinear Third-order Optical Susceptibility of C_(74)

用密度泛函 (DFT)方法 (BLYP/ 3 2 1G )研究了C74 的稳定几何构型 .用ZINDO及abinitioCIS两种方法对C74 的电子光谱进行了计算 ,预测C74 在红外区域有光谱吸收 .计算了C74 的三阶非线性光学系数 <γ >为 1 483× 10 -3 2 esu ,它比C60 的 <γ >(8 84× 10 -3 4esu)要大得多 .预测C74

The equilibrium geometry of C 74 has been studied by density functional theory (DFT) at the BLYP method and 3-21G * level and the UV-vis spectrum of C 74 is examined using semiempirical ZINDO and ab initio CIS methods. The result shows that there is absorption at infrared band. On the basis of correct electronic spectra, calculations of the nonlinear third-order optical susceptibility of C 74 are performed. The calculated value of <γ>is 1.483×10 -32 esu, which is bigger than C 60(8.84×10 -34 esu).