Structural and spectroscopic properties of linear carbon chains NC2nN and HC2n+1N (n=1 similar to 10)
- 化学化工－已发表论文 
Using density functional theory, geometries and vibrational frequencies of linear chains NC2nN and HC2n+1N (n = 1 similar to 10) have been investigated. Time-dependent density functional theory (TD-DFT) has been used to calculate the vertical transition energies and oscillator strengths for the x(1)Sigma(g)(+) -> 1(1)Sigma(u)(+) transition in NC2nN (n = 1 similar to 10) and X(1)Sigma(+) -> 1(1)Sigma(+) transition in HC2n+1N (n = 1 similar to 7). On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy and the first adiabatic ionization energy in both carbon chains have been suggested.