Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (5): 830-834. Previous Articles     Next Articles

Original Articles

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

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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