Structural and Spectroscopic Properties of Linear Carbon Chains NC_(2n)N and HC_(2n+_1)N(n=1～10)  

作　　者：ZHANG Jing-Lai WU Wen-Peng WANG Lian-Bin CAO Ze-Xing 

机构地区：[1]College of Chemistry and Chemical Engineering, Henan University, China,Kaifeng 475001 [2]State Key Laboratory of Physical Chemistry of Solid Surfaces,Department of Chemistry, Xiamen University, China,Xiamen 361005

出　　处：《Chinese Journal of Structural Chemistry》2005年第8期885-894,共10页结构化学（英文）

基　　金：This work was supported by the State Key Laboratory of Physical Chemistry of Solid Surfaces (Xiamen University), NSF of Henan Province and NNSF of China (20173042, 20233020, 20473062, 20021002)

摘　　要：Using density functional theory, geometries and vibrational frequencies of linear chains NC2nN and HC2n＋1N （n = 1 - 10） have been investigated. Time-dependent density functional theory （TD-DFF） has been used to calculate the vertical transition energies and oscillator strengths for the x^1∑g^＋→I^1∑u^＋ transition in NC2,N （n = 1 -10） and X^1∑ → I^1∑^＋ transition in HC2n＋1N （n =1 -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.Using density functional theory, geometries and vibrational frequencies of linear chains NC2nN and HC2n＋1N （n = 1 - 10） have been investigated. Time-dependent density functional theory （TD-DFF） has been used to calculate the vertical transition energies and oscillator strengths for the x^1∑g^＋→I^1∑u^＋ transition in NC2,N （n = 1 -10） and X^1∑ → I^1∑^＋ transition in HC2n＋1N （n =1 -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.

关 键 词：NC2nN and HC2n＋1N DFT and TD-DFT electronic spectra adiabatic ionization energy size dependence 

分 类 号：O635.1[理学—高分子化学]