CF自由基基态的结构与解析势能函数

Structure and Analytical Potential Energy Function for the Ground State of CF Radical

摘要: 利用分子反应静力学原理,导出CF自由基分子基态X2∏的合理离解极限;使用CCSD(T)和QCISD(T)方法及cc-pVTZ、aug-cc-pVTZ、D95V(d,p)、6-311G(d)、6-311+G(3df,3pd)基组,对CF自由基基态的平衡核间距、谐振频率和离解能进行了优化计算.用优选出的方法和基组对CF自由基基态进行单点能扫描,并用正规方程组拟合出了M-S函数.由拟合出的解析势能函数计算出的光谱常数与实验值符合得相当好.

Abstract: The reasonable dissociation limit for the ground-state of CF radical is attained by using the molecular reaction dynamics theory.The equilibrium geometry,harmonic frequency and dissociation energy for the ground state are accurately calculated by using such methods as CCSD(T),QCISD(T) and the basis sets as cc-pVTZ,aug-cc-pVTZ,D95V(d,p),6-311G(d),6-311+G(3df,3pd).The single point potential energies for this state are calculated at the most suitable basis sets 6-311+G(3df,3pd) and the analytic Murrell-Sorbie ...