The Quantum-Chemical Study on Carbon Clusters C32and C32H32

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (1): 116.

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The Quantum-Chemical Study on Carbon Clusters C₃₂and C₃₂H₃₂

LI Qian-Shu, LI Song, TANG Ao-Qing

Institute of Theoretical Chenzistry, Jilin University, Changchun, 130023

Received:1994-03-21 Revised:1994-07-20 Online:1995-01-24 Published:1995-01-24

Abstract

Abstract: The optimization geometry and corresponding energy properties for C_nand C_nH_n,n=8,24 and 32, with restriction of O_hsymmetry 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

TrendMD:

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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The Quantum-Chemical Study on Carbon Clusters C₃₂and C₃₂H₃₂

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