Alrebdi Tahani A, Souissi Hanen, Alkallas Fatemah H, Aouaini Fatma
Physics Department, College of Sciences, Princess Nourah Bint Abdulrahman University, P.O Box 84428, Riyadh, 11671, Saudi Arabia.
Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l'Environnement 5019, Monastir, Tunisie.
Sci Rep. 2021 Apr 15;11(1):8277. doi: 10.1038/s41598-021-87433-2.
In the framework of the Born-Oppenheimer (BO) method, we illustrate our ab-initio spectroscopic study of the of silver hydride molecule. The calculation of 48 electrons for this system is very difficult, so we have been employed a pseudo-potential (P.P) to reduce the big number of electrons to two electrons of valence, which is proposed by Barthelat and Durant. This allowed us to make a configuration interaction (CI). The potential energy curves (PECs) and the spectroscopic constants of AgH have been investigated for Σ, Π and Δ symmetries. We have been determined the permanent and transition dipole moments (PDM and TDM), the vibrational energies levels and their spacing. We compared our results with the available experimental and theoretical results in the literature. We found a good accordance with the experimental and theoretical data that builds a validation of the choice of our approach.
在玻恩-奥本海默（BO）方法的框架内，我们阐述了对氢化银分子进行的从头算光谱研究。该系统有48个电子，计算起来非常困难，因此我们采用了由巴特尔和杜兰特提出的赝势（P.P），将大量电子减少到两个价电子，从而能够进行组态相互作用（CI）。我们研究了AgH在Σ、Π和Δ对称性下的势能曲线（PECs）和光谱常数，确定了永久偶极矩和跃迁偶极矩（PDM和TDM）、振动能级及其间距。我们将结果与文献中现有的实验和理论结果进行了比较，发现与实验和理论数据吻合良好，这验证了我们方法选择的合理性。
