Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (07): 585-589.doi: 10.3866/PKU.WHXB20020703

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Electronic Spectra of Polyynes HC 2nH

Zhang Cong-Jie;Cao Ze-Xing;Wu Hai-Shun;Xu Xin;Zhang Qian-Er   

  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:2001-11-14 Revised:2001-12-28 Published:2002-07-15
  • Contact: Cao Ze-Xing

Abstract: 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.

Key words: Polyynes, TD-B3LYP, Electronic spectra, Analytic expression