理论研究地面状态的 - 稀有气体范德瓦尔斯复合体:结合规则建模和ab initio计算
Samah Saidi1,2, Mohamed Bejaoui2, Hamid Berriche3,2
1Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabi.
ACS omega
|August 5, 2024
概括
这项研究使用唐-托尼斯潜力和ab initio方法模拟与稀有气体的相互作用. 结果显示了良好的协议,提供了对范德瓦尔斯债券和物种间差异的见解.
科学领域:
- 原子和分子物理 原子和分子物理
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
背景情况:
- 范德瓦尔斯相互作用对于理解原子和分子系统至关重要.
- 性稀土气体相互作用是范德瓦尔斯复杂研究的基础.
- 准确的潜在能量曲线对于预测光谱性质至关重要.
研究的目的:
- 为了计算潜在能量曲线 (PECs) 和-稀有气体 (Ba-RG) 相互作用的光谱常数.
- 为了研究性稀土气体系统中的范德瓦尔斯结合.
- 为了比较理论模型和Ba-RG系统的初始计算.
主要方法:
- 使用了唐-图尼斯 (TT) 潜力模型,并结合了参数计算规则.
- 对Ba-RG基本状态进行了高级别的ab initio合集群计算 [CCSD(T] .
- 评估了光谱特性,包括解离能 (De),平衡距离 (Re) 和振动常数 (ωe,Be,ωeχe).
主要成果:
- 为与He,Ne,Ar,Kr和Xe相互作用的Ba生成了PEC和光谱常数.
- TT潜在模型的结果与CCSDT计算和现有的理论数据有很好的一致性.
- 计算了各种性稀土气体及其正离子的kappa (κ) 参数,在AE-RG和AE+-RG系列中显示了接近 κ的值,除了Ba.
结论:
- 唐-托尼斯潜能模型准确地描述了Ba-RG相互作用.
- 高级的初始计算证实了TT模型对这些系统的可靠性.
- 该研究提供了有价值的光谱数据和对物种间相互作用趋势的见解.
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