~7Li_2分子A~1Σ_u~+态的平衡几何、离解能及其谐振频率
The Accurate Equilibrium Internuclear Separation,Dissociation Energy and Harmonic Frequency for the
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摘要: 利用分子反应静力学的原理,确定了7Li2分子A1Σ+态的离解极限;利用SAC-CI方法、使用6-311G、6-311++G、6-311G(3df,3pd)、6-311++G(3df,3pd)、D95(3df,3pd)、D95、D95V、D95V(d,p)、cc-PVTZ和AUG-cc-PVTZ等基组,对7Li2分子A1Σu+态的平衡几何进行了优化计算,且将计算结果与精细的单点能扫描结果进行了比较.分析表明,由单点能扫描获得的平衡核间距应更为合理.同时也得出了AUG-cc-PVTZ基组为最优基组的结论.在0.14~1.5 nm范围内对该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.从得到的解析势能函数出发,计算了该态的力常数(f2、f3和f4)及谐振频率(ωe),进而计算了其他光谱常数(Be,αe和ωeχe),理论值与实验结果一致.同时为便于分析和比较,对基态X1Σg+也进行了相应的计算.Abstract: The reasonable dissociation limit of the A1Σ+u state of dimer 7Li2 is attained using the molecular reaction dynamics theory.The geometry optimization of this state is made using a symmetry-adapted-cluster configuration-interaction(SAC-CI) method at such basis sets as 6-311G,6-311++G,6-311G(3df,3pd),6-311++G(3df,3pd),D95,D95(3df,3pd),D95V,D95V(d,p),cc-PVTZ and AUG-cc-PVTZ in Gaussian03 program package.And the equilibrium internuclear separation comparison is made between the geometry optimization(OPT) result...
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