【摘要】 本论文对Ne-Xe体系的势能曲线和束缚态能级作了系统的研究.采用耦合簇CCSD(T)方法和超分子近似,以及aug-cc-PVXZ(X=T,Q,5)基组,计算了Ne-Xe体系的相互作用势,并采用三种方案外推得到基底限值,给出了不同基底和外推方法下的势能曲线平衡位置和势阱深度.计算了Ne-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较.更多还原

【Abstract】 This paper study the interaction potential and bound energy of the Ne-Xe dimer.The interaction potential for the Ne-Xe dimer has been calculated by supermolecular and CCSD(T) approach with the basis sets of aug-cc- PVXZ(X = T,Q,5).The CBS-limit value has been extrapolated by three kinds of schemes.According to the basis sets and the extrapolation schemes,the equilibrium position of the potential energy curve and the potential well depth are obtained.The rovibrational levels,the corresponding spectroscopic constants of pure rotational transitions in the vibrational ground states of various isotopes of Ne-Xe dimer have been calculated and compared with the available experimental results.更多还原