【摘要】 应用密度泛函理论,在B3LYP/6-31G*水平上优化得到了线性簇合物BC2B(n=1～12,D∞h)的平衡几何构型,并n计算了它们的谐振动频率.在优化平衡几何构型下,通过TD-B3LYP/cc-pvDZ和TD-B3LYP/cc-pvTZ计算,分别得到了n=1～12和n=1～7的X1Σg→11Σ+u电子跃迁的垂直激发能和对应的振子强度.在B3LYP/6-311+G*水平上计算得到+了簇合物BC2B(n=1～12,D∞h)的电离能.基于计算结果,导出了BC2B体系X1Σg→11Σ+u电子跃迁能以及第一电离能+nn与体系大小n的解析表达式.更多还原

【Abstract】 Using density functional theory, the geometries and the vibrational frequencies of linear chain BC2 B (n=1～12, D∞h) have been investigated at the B3LYP/6-31G* level. Time-dependent density func- n tional theory (TD-DFT) has been used to calculate the vertical transition energies and oscillator strengths for X1Σg →11Σ+u transitions of BC2 B with the cc-pvTZ and cc-pvDZ basis sets. At the B3LYP/6-311+G* + n level, the single-point energies of the clusters have been calculated in order to determine the first ionization energies. On the basis of present calculations, the explicit expressions for the size dependence of the excita- tion energy, the first adiabatic ionization energies (AIE) and vertical ionization energies (VIE) in linear car- bon chains were suggested.更多还原