Saidi Samah, Mabrouk Nesrine, Dhiflaoui Jamila, Berriche Hamid
Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Sciences of Monastir, Avenue de l'Environnement, Monastir 5019, Tunisia.
Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.
Molecules. 2023 Jul 19;28(14):5512. doi: 10.3390/molecules28145512.
We report a computational study of the potential energy surface (PES) and vibrational bound states for the ground electronic state of Li2+Kr. The PES was calculated in Jacobi coordinates at the Restricted Coupled Cluster method RCCSD(T) level of calculation and using aug-cc-pVnZ ( = 4 and 5) basis sets. Afterward, this PES is extrapolated to the complete basis set (CBS) limit for correction. The obtained interaction energies were, then, interpolated numerically using the reproducing kernel Hilbert space polynomial (RKHS) approach to produce analytic expressions for the 2D-PES. The analytical PES is used to solve the nuclear Schrodinger equation to determine the bound states' eigenvalues of Li2+Kr for a J = 0 total angular momentum configuration and to understand the effects of orientational anisotropy of the forces and the interplay between the repulsive and attractive interaction within the potential surface. In addition, the radial and angular distributions of some selected bound state levels, which lie below, around, and above the T-shaped 90° barrier well, are calculated and discussed. We note that the radial distributions clearly acquire a more complicated nodal structure and correspond to bending and stretching vibrational motions "mode" of the Kr atom along the radial coordinate, and the situation becomes very different at the highest bound states levels with energies higher than the T-shaped 90° barrier well. The shape of the distributions becomes even more complicated, with extended angular distributions and prominent differences between even and odd states.
我们报告了对Li₂⁺Kr基态的势能面（PES）和振动束缚态的计算研究。PES是在雅可比坐标下，采用受限耦合簇方法RCCSD(T)计算水平，并使用aug-cc-pVnZ（n = 4和5）基组进行计算的。之后，将该PES外推到完备基组（CBS）极限进行校正。然后，使用再生核希尔伯特空间多项式（RKHS）方法对得到的相互作用能进行数值插值，以生成二维PES的解析表达式。利用该解析PES求解核薛定谔方程，确定总角动量J = 0构型下Li₂⁺Kr束缚态的本征值，并理解势表面内力的取向各向异性以及排斥和吸引相互作用之间的相互影响。此外，还计算并讨论了一些选定束缚态能级在T形90°势垒阱下方、附近和上方的径向和角向分布。我们注意到，径向分布明显呈现出更复杂的节点结构，对应于Kr原子沿径向坐标的弯曲和伸展振动“模式”，而在能量高于T形90°势垒阱的最高束缚态能级处，情况则大不相同。分布形状变得更加复杂，角向分布扩展，奇偶态之间存在显著差异。
