Electronic Structures and Singlet Electronic Spectra of C76 and C76n

Abstract

Abstract: The INDOseries of methods were used to optimize the structures of C₇6ⁿ(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there are not Jahn Teller distortion in C₇6ⁿ, which is different from C₇₆ⁿ and C₇₀ⁿ .Furthermore, the C₇₆ ⁿions are less stable than C₇₆. Based on the optimized geometries, the electronic spectra were calculated by INDO/SCImethod. It was shown that the NIRabsorptions for C₇₆ⁿ singlet will appear beyond 1000 nm. Electronic transition was assigned theoretically and the reason of red shift for absorption peaks of C₇₆ⁿ compared with those of C₇₆ was discussed.

Key words: C₇₆, C₇₆ⁿ, Electronic spectra, INDO

CLC Number:

O641

TrendMD:

TENG Qi-Wen, WU Shi . Electronic Structures and Singlet Electronic Spectra of C₇₆ and C₇6ⁿ[J]. Chem. J. Chinese Universities, 2001, 22(6): 1019.

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Electronic Structures and Singlet Electronic Spectra of C₇₆ and C₇6ⁿ

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