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封继康, JIKANG FENG, JUN LI, AND ZHRU LI MICHAEL C. ZERNER
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL XXXIX, 331-334 (1991),-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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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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封继康, JIKANG FENG, AIMIN REN, WEIQUAN TIAN, MAOFA GE, ZHIRU LI, CHIACHUNG SUN, XUEHE ZHENG, MICHAEL C. ZERNER
International Journal of Quantum Chemistry, Vol. 76, 23-43 (2000),-0001,():
-1年11月30日
Possible isomers of Buckminsteffullerene derivatives C60O2 and C60O3 are studied with the semiempisical quantum mechanical INDO method. The C60O2 isomer of Cs symmetry, where the epoxy oxygen atoms are on the 6-6 bond of a hexagon, is foued most stable. The C60O3 isomer of C3v symmetry with a single epoxy chain connecting both carbons of a 6-6 bond is most stable. However, the other two isomers of C2 and C, symmetries are near as stable. In all cases, the 6-6 carbon carbon bond in the epoxial ring is not broken. Based on the structures so identified, the calculated electronic spectra of C60O2, and the 13C-NMR analysis of both C60O2 and C60O3 agree well with experiment. he calculated electronic spectra of C60O3 are theoretical prediction. The chemical reactivity of C60O2 and C60O3 is disused in connection with our calculated results.
C60On, structure, spectra
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封继康
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-1年11月30日
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