【摘要】 采用密度泛函理论的B3LYP方法和二次组态相互作用的QCISD和QCISD(T)等理论方法,在D95(d),6-311G(d,p)和6-311G(3df,3pd)基组下,对HCl分子基态的平衡结构、离解能和谐振频率进行了优化计算,利用QCISD/d95(d)对HCl分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算与X1Σ+态相应的光谱常数(Be、αe、ωe和ωeχe),其结果与实验符合得较好.更多还原

【Abstract】 The energy,equilibrium geometry and harmonic frequency of the ground state X1Σ+ of HCl molecule have been calculated with density functional theory(B3LYP) method and CI theory(QCISD、QCISD(T)) at the basis sets of D95(d),6-311G(d,p) and 6-311G(3df,3pd).the ground state of HCl molecule was scanned energetically with QCISD/d95(d) and results were least square fitted to Murrell-Sorbie function to give potential function and spectroscopy constants(Be,αe,ωe,and ωeχe) which are in good agreement with the experimental data.更多还原