Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (1): 116.
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LI Qian-Shu, LI Song, TANG Ao-Qing
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Abstract: The optimization geometry and corresponding energy properties for Cnand CnHn,n=8,24 and 32, with restriction of Ohsymmetry configuration were calculated by means of MNDO method,showing C32with certain stability. The full optimization geometry and its πbond distribution for C32were studied by AM1 calculation and Boys localization method. The calculated results for states with S=0 and S=1 using the configuration interaction method.The calculated vibrational-mode and frequency for C32were also discussed at AM1 level
Key words: Clusters C32and C32H32, MNDO calculation, AM1 calculation, Structure and property
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LI Qian-Shu, LI Song, TANG Ao-Qing. The Quantum-Chemical Study on Carbon Clusters C32and C32H32[J]. Chem. J. Chinese Universities, 1995, 16(1): 116.
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