Laboratoire de Physique Quantique, Faculté des Sciences de Monastir , Avenue de l'Environnement 5019, Monastir, Tunisia.
J Phys Chem A. 2013 Sep 12;117(36):8925-38. doi: 10.1021/jp4054583. Epub 2013 Aug 29.
The potential energy curves, vibrational energy levels, spectroscopic constants, and dipole moment curves for the ground and excited states of BaXe and its ion Ba(+)Xe molecules are calculated with an ab initio method using pseudopotential techniques and core polarization potentials. The molecules are treated as two (BaXe) or one (Ba(+)Xe) active electrons systems taking benefit of the zero pseudopotential approach for Xe. The vibrational levels and their energy spacing have been also determined for Σ(+), Π, and Δ states. The permanent and transition dipole moment curves are investigated for the (1,3)Σ(+) states of the BaXe neutral molecule and (2)Σ(+) states of the Ba(+)Xe ion. The analysis of these numerous results shows interesting behavior in potential energy curves imprinted by the strong repulsive interactions between electron and Xe and also indicates an intense transition dipole moment for both Ba(+)Xe and BaXe.
利用赝势技术和芯极化势的从头算方法，计算了基态和激发态的 BaXe 和 Ba(+)Xe 分子的势能曲线、振动能级、光谱常数和偶极矩曲线。利用 Xe 的零赝势方法，将分子视为两个（BaXe）或一个（Ba(+)Xe）活性电子系统。还确定了Σ(+)、Π 和 Δ 态的振动能级及其能隙。研究了 BaXe 中性分子的（1,3）Σ(+)态和 Ba(+)Xe 离子的（2）Σ(+)态的永久和跃迁偶极矩曲线。这些大量结果的分析表明，电子与 Xe 之间的强排斥相互作用在势能曲线上留下了有趣的印记，也表明 Ba(+)Xe 和 BaXe 都具有强烈的跃迁偶极矩。
