Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods

作者: G. W. Ejuh , F. Tchangnwa Nya , M. T. Ottou Abe , F. F. Jean-Baptiste , J. M. B. Ndjaka

DOI: 10.1007/S11082-017-1221-2

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摘要: In this work we have investigated the effects of substituting carbon atoms with B, N and BN on the electronic structure, physico-chemical, linear and non linear optical properties of …

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