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7Li2(X1Σ+g)分子的振动能级、转动惯量及离心畸变常数

施德恒 孙金锋 朱遵略 马 恒 杨向东

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7Li2(X1Σ+g)分子的振动能级、转动惯量及离心畸变常数

施德恒, 孙金锋, 朱遵略, 马 恒, 杨向东

Investigation on vibrational levels, inertial rotation and centrifugal distortion constants of 7Li2(X1Σ+g)

Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe, Ma Heng, Yang Xiang-Dong
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  • 使用密度泛函理论B3LYP和B3P86,以及组态相互作用方法CCSD(T)和QCISD, 利用多个基组对7Li2(X1Σ+g)分子的平衡核间距(Re)、谐振频率(ωe)和离解能(De)进行了计算, 发现在CCSD(T)/cc-PVQZ理论水平下得到的结果(Re
    The density-functional theory (B3LYP, B3P86) and the configuration-interaction method (CCSD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the harmonic frequency ωe and the dissociation energy De of 7Li2(X1Σ+g) under a number of basis sets. By comparison with the measurement, the conclusion is that the most accurate Re, De and ωe results (0.2698nm, 1.0487eV and 346.82 cm-1, respectively) can be obtained at the CCSD(T)/cc-PVQZ level of theory. The potential energy curve at this level is calculated over a wide internuclear separation range of 0.15 to 2.7nm at a 0.03nm step size and is fitted to the analytic Murrell-Sorbie function. With the potential obtained at the CCSD(T)/cc-PVQZ level of theory, the rest spectroscopic parameters (ωeχe, αe and Be) are calculated and the values are 2.648cm-1, 0.00702cm-1 and 0.6601cm-1, respectively, which are in excellent agreement with the experimental ones. By solving the radial Schrdinger equation of nuclear motion, the total number of 41 vibrational states has been found when J=0 for this X1Σ+g state. For each vibrational state, the vibrational level, the classical turning point and the inertial rotation constant have been computed, which are in good agreement with the experimental findings. The complete centrifugal distortion constants (Dν, Hν, Lν, Mν, Nν and Oν) are reported for the first time for the first 31 vibrational states when J=0.
    • 基金项目: 国家自然科学基金(批准号: 10574039)和河南省教育厅自然科学研究计划项目(批准号: 2007140015)资助的课题.
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  • 文章访问数:  7903
  • PDF下载量:  1385
  • 被引次数: 0
出版历程
  • 收稿日期:  2007-03-19
  • 修回日期:  2007-04-22
  • 刊出日期:  2008-01-15

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