化学研究
化學研究
화학연구
CHEMICAL RESEARCHES
2011年
1期
1-2,5
,共3页
NC2nN+%电子光谱%从头算研究
NC2nN+%電子光譜%從頭算研究
NC2nN+%전자광보%종두산연구
NC2nN+%electronic spectra%ab initio study
运用RCCSD(T)的研究了线性阳离子NC2nN+(n=1-5)的基态平衡几何构型.结果表明,这些物种都具有单-叁键交替的结构.采用CASPT2方法,得到了体系的偶极允许跃迁的垂直激发能分别是2.26 eV,2.09 eV,1.91 eV,1.72 eV和1.56 eV,与可利用的实验值(2.15 eV,2.08 eV,1.89 eV,1.67 eV和1.49 eV)符合得很好.
運用RCCSD(T)的研究瞭線性暘離子NC2nN+(n=1-5)的基態平衡幾何構型.結果錶明,這些物種都具有單-叁鍵交替的結構.採用CASPT2方法,得到瞭體繫的偶極允許躍遷的垂直激髮能分彆是2.26 eV,2.09 eV,1.91 eV,1.72 eV和1.56 eV,與可利用的實驗值(2.15 eV,2.08 eV,1.89 eV,1.67 eV和1.49 eV)符閤得很好.
운용RCCSD(T)적연구료선성양리자NC2nN+(n=1-5)적기태평형궤하구형.결과표명,저사물충도구유단-참건교체적결구.채용CASPT2방법,득도료체계적우겁윤허약천적수직격발능분별시2.26 eV,2.09 eV,1.91 eV,1.72 eV화1.56 eV,여가이용적실험치(2.15 eV,2.08 eV,1.89 eV,1.67 eV화1.49 eV)부합득흔호.
The ground-state equilibrium geometries of the linear carbon chain cations NC2n N+(n =1-5)have been investigated by the RCCSD(T)calculations. The studies indicate that these species are found to have single-triple bond alternate structures. The vertical excitation energies of the dipole-allowed transitions, obtained by the CASPT2 approach, are 2.26 eV, 2.09 eV, 1.91 eV, 1.72 eV, and 1.56 eV, respectively, in reasonable agreement with the available experimental values of 2.15 eV, 2.08 eV, 1.89 eV, 1.67 eV, and 1.49 eV.
