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U sing both INDO/SCI and INDO/SDCI methods, the UV-visibie spectra of C60 have been calculated. The results are in good agreement with experiment, On the basis of cnorrect electronic spectra, calculations of Ihc nonlinear third-order optical suscepti-bility (yijkl) of C60 are reported. The calculations are performed using the INDO/CI melhod combined with a sum-ver-tates expression for yijkl. The calculated resulls, <y>(-ω, ω, -ω, ω)=730×10-34 esu (ω=1.064μm) and <y>(-2ω; ω, ω, 0)=6.90×10 -34 esu (ω=1.91μm), are in good agreement with some of the reeent obserations too.

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2005年03月03日

【期刊论文】Calculations on the Spectra and Nonlinear Third-Order Optical Susceptibility of C70

封继康， JUN LI， JIKANG FENG， AND CHIACHUNG SUN

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL 52, 673-980 (1994)，-0001，（）：

-1年11月30日

摘要

ectra. calculations of the nonlinear third-order optical susceptibility (yijkl) of C70 were performed using the INDO/SDCI method combined with a sum-over-states expression The calculated value for (y)(-2w;w.w,0) is 0.882×10-33 esu (w=1.91μm), which is in good agreement with ohservation.

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吉林大学，吉林

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