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【期刊论文】Theoretical Investigation of the Heterofullerenes C59N and C69N and Their Dimers
封继康
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-1年11月30日
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封继康
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-1年11月30日
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封继康
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-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, QIWEN TENG, JIKANG FENG, AND CHACHUNG SUN
International Journal of Quantum Chemistry, Vol. 55, 35-45 (1995),-0001,():
-1年11月30日
Intermediate neglect of differential overlap (INDO) calculations were used to study two structures of C60NH+2: one of C2v geometry with a bridging NH+2 across the bond between two fused six-membered rings in C60 and the other of Cs geometry with a bridging NH+2 across the bond between a five-and a six-membered ring, We calculated the most stable isomer o1 C60NH+2 to be of C2v, symmetry. It was found that the C2v isomer has a protonated aziridine structure with a bridging C--C bond length of 0.1520nm. The electronic spectra of both isomers of C60NH+2 were calculated. Comparisons were made with the isoelectronic mniecules C60O and C60CH2, cases in which the calculated electronic spectra for the most stable isomers C60O (C2v) and C60CH2 (Czv) are in good agreement with recent experimental results.
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