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28 November 1994 Theoretical studies of linear and nonlinear optical properties of C60
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We present here the results for frequency-dependent linear polarizability, (alpha) , and second hyperpolarizability, (gamma) , coefficients of the icosahedral C60 molecule calculated from minimal basis ab initio and semiempirical methods in the framework of the time-dependent purturbation theory. The ab initio results of (alpha) are too small by a factor of two compared to their experimental counterpart. The semiempirical methods predict yet smaller values of (alpha) . The (gamma) coefficients obtained by the ab initio calculations are two orders of magnitude smaller than those derived from experiments. The corresponding values obtained by semiempirical calculations show improved agreement with the experiment. The ratio xxxx/xyyx for (gamma) (-3(omega) ;(omega) ,(omega) ,(omega) ) is calculated to be 1/3 up to an optical wavelength of 1.37 micrometers . The calculated values of (gamma) for the various third order effects follow the order: (gamma) (-3(omega) ;(omega) ,(omega) ,(omega) ) > (gamma) (-2(omega) ;0,(omega) ,(omega) ) > (gamma) (-(omega) ;(omega) ,(omega) ,-(omega) ) > (gamma) (-(omega) ;0,0,(omega) ) > (gamma) (0;0;0;0).
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Shashi P. Karna and W. M. Kapila Wijekoon "Theoretical studies of linear and nonlinear optical properties of C60", Proc. SPIE 2284, Fullerenes and Photonics, (28 November 1994);

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