Tabet J, Adem Z, Taher F
Lebanese University, Faculty of Sciences II, Research Platform in Nanosciences and Nanotechnology, Laboratory of Experiments and Computation of Materials and Molecules (EC2M), P.O. Box: 90656, Campus Fanar, Lebanon.
Lebanese University, Faculty of Sciences II, Research Platform in Nanosciences and Nanotechnology, Laboratory of Experiments and Computation of Materials and Molecules (EC2M), P.O. Box: 90656, Campus Fanar, Lebanon; Allianstic Research Laboratory, EFREI Paris, 30/32 Avenue de la République, 94800 Villejuif, France.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jul 15;256:119742. doi: 10.1016/j.saa.2021.119742. Epub 2021 Mar 24.
The theoretical study of the electronic structure of Scandium Hydride ScH has been carried out using ab-initio methods. By employing (MRCI-SD/SA-CASSCF) and by using basis sets involving contribution of all electrons of both Scandium and Hydrogen atoms, 18 singlet and 15 triplet low-lying electronic states have been calculated below 28803 cm. Potential energy curves have been plotted and the term values at equilibrium T, the vibrational constants ω and ωχ of ScH electronic states have been fitted. In addition, we calculated the permanent electric dipole moments for all these predicted states, the transition dipole moments TDMs within states at a range of internuclear distance around the equilibrium, the vibronic intensities FCF and the radiative lifetime. The calculated spectroscopic constants are in excellent consistency with the available experimental results and with other previous theoretical works. These calculations also predicted many excited states unobserved experimentally. The observed perturbations in DΠ and CΣ have been investigated in this work.
利用从头算方法对氢化钪（ScH）的电子结构进行了理论研究。通过采用（MRCI-SD/SA-CASSCF）方法，并使用包含钪和氢原子所有电子贡献的基组，计算出了低于28803厘米的18个单重态和15个三重态低电子态。绘制了势能曲线，并拟合了ScH电子态在平衡温度T下的项值、振动常数ω和ωχ。此外，我们还计算了所有这些预测态的永久电偶极矩、平衡态附近一系列核间距下态内的跃迁偶极矩（TDMs）、振转强度（FCF）和辐射寿命。计算得到的光谱常数与现有的实验结果以及其他先前的理论研究结果高度一致。这些计算还预测了许多实验未观测到的激发态。本文研究了在DΠ和CΣ中观测到的微扰。
