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封继康, Jun Li, Jikang Feng and Jiazhong Sun
CHEMICAL PHYSICS LETTERS 1993, Volume 203, number 5,6,-0001,():
-1年11月30日
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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【期刊论文】Theoretical investigation on the two-photon absorp tion of C60
封继康, Xin Zhou a, *, Ai-Min Ren a, Ji-Kang Feng a, b
Journal of Molecular Structure (Theochem) 680(2004)237-242,-0001,():
-1年11月30日
We present a theoretical study on the two-photo absorption(TPA) prperties of C60. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C60. The calculated result of the real part of the second hyperpolarizability of C6 is in good agreement with the previous calculation and the experimental observation. In the 400-1000nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum-995.7
Two-photon absorption, C60, ZINDO-SOS
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封继康
,-0001,():
-1年11月30日
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封继康
,-0001,():
-1年11月30日
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【期刊论文】Theoretical Investigation of the Heterofullerenes C59N and C69N and Their Dimers
封继康
,-0001,():
-1年11月30日
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