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Citation: Zhang Cong-Jie, Cao Ze-Xing, Wu Hai-Shun, Xu Xin, Zhang Qian-Er. Electronic Spectra of Polyynes HC 2nH[J]. Acta Physico-Chimica Sinica, ;2002, 18(07): 585-589. doi: 10.3866/PKU.WHXB20020703 shu

Electronic Spectra of Polyynes HC 2nH

1.
Department of Chemistry,State Key Laboratory for Physical Chemistry of the Solid Surface,Xiamen University,Xiamen　361005;Department of Chemistry,Shanxi Normal University,Linfen　041004

Received Date: 14 November 2001
Available Online: 15 July 2002

Density functional theory with the B3LYP functional is used to determine the geometries and vibrational frequencies of HC 2nH (n=1～13). The  vertical transition energies of HC 2nH (n=1～5) have been estimated by TD-B3LYP/cc-PVTZ calculations.On the basis of theoretical calculations,a generally analytic expression for the chain-size n dependence of the vertical transition energy was suggested,which can predict excellent excitation energies in comparison with available observed bands.Current calculations reveal that a nonlinear behavior for the even-numbered HC2nH between the excitation energy and the number of carbon atoms.
- Polyynes;TD-B3LYP;Electronic spectra;Analytic expression
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