【摘要】 应用密度泛函理论(DFT)和多体微扰理论(MP2),对Li+与线性碳链HC2n-形成的体系HC2nLi(n=1~8,C∞v)的平衡几何构型、谐振动频率、第一绝热电离能和结合能进行了研究并计算了HC2n-与Li+之间相互作用的势能曲线。计算结果表明,Li+可与线性碳链HC2n-形成稳定的化合物HC2nLi;化合物的电离能和结合能与体系大小n之间存在非线性关系。基于计算结果,得到了体系的绝热电离能和结合能与体系大小n的解析表达式。更多还原

【Abstract】 Density functional theory and MP2 calculations have been used to explore the structures,the vibrational frequencies,the first adiabatic ionization energies and the binding energies of HC2nLi(n=1～8,C∞v) formed by Li+ and linear carbon chain HC2n-,showing that Li+ and HC2n-can form the stable compound HC2nLi,whose adiabatic ionization energies and binding energies reveal nonlinear dependences with n.The interaction potential energy curves of Li+ and HC2n-have also been calculated.Based on current calculations,the analytical expressions between the size and the adiabatic ionization energies and the binding energies in linear carbon chains have been obtained.更多还原