Salihoglu O, Qi P, Ahmed E H, Kotochigova S, Magnier S, Lyyra A M
Physics Department, Temple University, Philadelphia, Pennsylvania 19122-6082, USA.
J Chem Phys. 2008 Nov 7;129(17):174301. doi: 10.1063/1.3000416.
We report a comparison between experimental and theoretical electronic transition dipole moment values for the (7)Li(2) A (1)Sigma(u) (+)-X (1)Sigma(g) (+) system. The experimental results are based on measuring the absolute magnitude of the transition dipole matrix elements from Autler-Townes splitting of rovibrational transitions for different R-centroid values. The ab initio theoretical calculations of the transition dipole moment for the (7)Li(2) A (1)Sigma(u) (+)-X (1)Sigma(g) (+) system were performed using two different quantum-mechanical models: an all-electron valence bond self-consistent-field method and a pseudopotential molecular orbital method. As expected for the smallest molecule with core electrons, the agreement between experiment and theory is very good.
我们报告了关于(7)Li(2) A (1)Sigma(u) (+)-X (1)Sigma(g) (+)体系的实验和理论电子跃迁偶极矩值之间的比较。实验结果基于测量不同R-质心值下转动振动跃迁的自电离-汤斯分裂所得到的跃迁偶极矩矩阵元的绝对值。使用两种不同的量子力学模型对(7)Li(2) A (1)Sigma(u) (+)-X (1)Sigma(g) (+)体系的跃迁偶极矩进行了从头算理论计算：全电子价键自洽场方法和赝势分子轨道方法。正如对于具有内层电子的最小分子所预期的那样，实验与理论之间的一致性非常好。
