Zhu Xiaolei, Lu Xiaohua, Feng Xin
College of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Jul;67(3-4):756-61. doi: 10.1016/j.saa.2006.07.055. Epub 2006 Aug 26.
We carried out the computational studies on the geometric and electronic properties of electronic states of metastable C(2)N(4) (m-C(2)N(4)) and corresponding ions using the CASSCF and DFT(B3LYP)/CCSD(T) techniques. The optimized geometries of electronic states, vibrational frequencies, Mulliken populations, bond orders, and average polarizabilities are computed at the DFT level while the relative energies of the electronic states, ionization energy, electron affinity, binding energy of m-C(2)N(4) are calculated at the CCSD(T) level. The anion photoelectron spectra of m-C(2)N(4)(-) are also predicted. It is interesting to find that the relative energies of the electronic states of m-C(2)N(4) cluster linearly correlate with the amount of charge transfer between N and C atoms and that, however, there is no charge transfer between C and N atoms upon electron ionization or electron attachment.
我们使用CASSCF和DFT(B3LYP)/CCSD(T)技术对亚稳态C₂N₄（m-C₂N₄）及其相应离子的电子态的几何和电子性质进行了计算研究。在DFT水平上计算了电子态的优化几何结构、振动频率、 Mulliken布居、键级和平均极化率，而在CCSD(T)水平上计算了m-C₂N₄的电子态相对能量、电离能、电子亲和能和结合能。还预测了m-C₂N₄⁻的阴离子光电子能谱。有趣的是发现m-C₂N₄团簇电子态的相对能量与N和C原子之间的电荷转移量呈线性相关，然而，在电子电离或电子附着时C和N原子之间没有电荷转移。
