~7LiH分子X~1Σ~+态的平衡几何、谐振频率、离解能及其解析势能函数
The Accurate Equilibrium Geometry,Harmonic Vibrational Frequency, Dissociation Energy and Analytical
-
摘要: 利用分子反应静力学的原理,确定了7L iH分子X1Σ+态的合理离解极限;使用HF、QC ISD、QC ISD(T)、B3LYP和B3P86等方法,6-311G、6-311G(d,p)、6-311G(3df,3pd)、D95V(d,p)和D95V(3df,3dp)等基组,对7LiH分子X1Σ+态的平衡核间距、谐振频率和离解能进行了优化计算,且将计算结果(平衡核间距0.160 9 nm、谐振频率1 390.51 cm-1、离解能2.474 eV)与实验结果(平衡核间距0.159 6 nm、谐振频率1 405.7cm-1、离解能2.515 eV)进行了比较,得出了包含单、双取代并加入三重激发贡献的QC ISD(T)方法为最优方法、基组6-311G(3df,3pd)为最优基组的结论.在QC ISD(T)/6-311G(3df,3pd)理论水平,对7LiH分子的X1Σ+态进行了单点能扫描,并用最小二乘法拟合出了其解析势能函数;从拟合出的解析势能函数出发,计算出了X1Σ+态的光谱常数Be,αe和ωeeχ(其值分别为7.379 cm-1、0.197 6 cm-1和21.697 cm-1),以及二阶、三阶和四阶力常数f2、f...Abstract: The reasonable dissociation limit of the X~1Σ~+ state ~7LiH molecule is attained by using the molecular reaction static theory.The equilibrium separation of 0.160 9 nm,the harmonic vibrational frequency of(1 390.51cm~(-1))and the dissociation energy of 2.474 eV about this state are accurately calculated by using such methods as HF,QCISD,QCISD(T),B3LYP and B3P86 with the basis sets 6-311G,6-311G(d,p),6-311G(3df,3pd),D95V(d,p) and D95V(3df,3pd).Comparing the attained results with the experiments,the conclusio...
下载: