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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (5): 830-834. 上一篇    下一篇

研究论文

C_(74)的结构、电子光谱及三阶线性光学性质的理论研究

程红;封继康;任爱民;刘建军   

  1. 吉林大学理论化学研究所,长春(130023)
  • 发布日期:2002-05-15

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

Cheng Hong;Feng Jikang;Ren Aimin;Liu Jianjun   

  1. State Key for Laboratory of Theoretical and Computational Chemistry, Institute of theoretical Chemistry Jilin University,Changchun(130023)
  • Published:2002-05-15

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用密度泛函（DFT）方法（BLYP/3－21G~*）研究了C_(74)的稳定几何构型。用 ZINDO及ab initio GIS两种方法对C_(74)的电子光谱进行了计算，预测C_(74)在红 外区域有光谱吸收。计算了C_(74)的三阶非线性光学系数<γ>为1.483 * 10~(-32) esu，它比C_(60)的<γ>（8.84 * 10~(-34) esu）要大得多。预测C_(74)亦将是 一种有很好应用前景的磁性材料。

关键词: 构型, 电子光谱学, 非线性光学, 磁性材料, 碳74

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 results 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).

Key words: CONFIGURATION, ELECTRON SPECTROSCOPY, NON LINEAR OPTICS, MAGNETIC MATERIALS, CARBON74

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