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包含自旋轨道耦合的 Sr() He（ = 0, 1, 2）范德华体系的理论建模

Theoretical Modeling of Sr() He ( = 0, 1, 2) van der Waals Systems Including Spin-Orbit Coupling.

作者信息

Bejaoui Mohamed, Zrafi Wissem, Dhiflaoui Jamila, Berriche Hamid

机构信息

Faculty of Science of Monastir, Laboratory of Interfaces and Advanced Materials LR11ES55, Physics Department, University of Monastir, 5019 Monastir, Tunisia.

Department of Mathematics and Physics School of Arts and Sciences, American University of Ras Al Khaimah, Ras Al Khaimah P.O. Box 10021, United Arab Emirates.

出版信息

ACS Omega. 2024 Jul 15;9(30):32604-32616. doi: 10.1021/acsomega.4c01433. eCollection 2024 Jul 30.

DOI:10.1021/acsomega.4c01433
PMID:39100285
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11292654/
Abstract

Using an ab initio methodology that incorporates pseudopotential technique in conjunction with pair potential approaches, core polarization potentials (CPP), large basis sets of Gaussian type, and full configuration interaction calculations, we investigate interaction of neutral and charged Sr( = 0,1,2) with helium atom. In this context, the core-core interaction of Sr-He is included using an accurately performed potential for the ground state at CCSD(T) level of calculation. Also, the potential energy curves and permanent and transition dipole moments of the ground state and numerous excited states have been performed respectively for SrHe and SrHe systems. Subsequently, the spin-orbit effect is considered by utilizing a semiempirical method for states dissociating into Sr(5p) + He, Sr(6p) + He, Sr(4d) + He, Sr(5d) + He, Sr(5s5p) + He, and Sr(5s4d) + He. The spectroscopic constants of the Sr( = 0, 1, 2) He states, with and without spin-orbit interaction, are derived and assessed in comparison to the existing theoretical and experimental studies. Such comparison has revealed good agreement, especially, for the SrHe ionic system. Additionally, the spin-orbit effect is considered for the XΣ → 2Π and XΣ → 3Σ transition dipole moments for SrHe.

摘要

我们采用一种从头算方法，该方法将赝势技术与对势方法、芯极化势（CPP）、高斯型大基组以及全组态相互作用计算相结合，研究中性和带电的Sr（=0,1,2）与氦原子的相互作用。在此背景下，利用在CCSD（T）计算水平下精确计算的基态势来包含Sr-He的芯-芯相互作用。此外，分别对SrHe和SrHe⁺体系的基态以及众多激发态的势能曲线、永久偶极矩和跃迁偶极矩进行了计算。随后，通过一种半经验方法考虑自旋轨道效应，该方法适用于解离为Sr(5p)+He、Sr(6p)+He、Sr(

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