CAJ | 학술논문

应用密度泛函理论,在B3LYP/6-31G**和B3LYP/6-311G**水平上优化得到了线型簇合物PC2nP(n=1-10)的基态平衡几何构型,计算了它们的谐振动频率.在基态平衡构型下,利用含时密度泛函理论,计算得到了簇合物PC2nP(n=1-10)的垂直激发能和相应的振子强度,导出了激发能与体系大小n的解析关系式.
응용밀도범함이론,재B3LYP/6-31G**화B3LYP/6-311G**수평상우화득도료선형족합물PC2nP(n=1-10)적기태평형궤하구형,계산료타문적해진동빈솔.재기태평형구형하,이용함시밀도범함이론,계산득도료족합물PC2nP(n=1-10)적수직격발능화상응적진자강도,도출료격발능여체계대소n적해석관계식.
The geometries and the vibrational frequencies of linear carbon chain PC2nP (n = 1- 10)were investigated by density functional theory (DFT) at the B3LYP/6-31 G* * and B3LYP/6-311 G* *levels. Time-dependent density functional theory (TD-DFT) was employed to calculate the vertical transition energies and oscillator strengths. On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy in linear carbon chain was suggested.