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Cross-section investigation of MgOH (X 2 Σ + ) fine-structure excitation by helium
Journal of Physics B: Atomic, Molecular and Optical Physics ( IF 1.6 ) Pub Date : 2021-03-09 , DOI: 10.1088/1361-6455/abdf17
Manel Naouai 1 , Abdelhak Jrad 2 , Faouzi Najar 1 , Kamel Hammami 1
Affiliation  

Inelastic fine rotational cross-sections of the magnesium monohydroxide (MgOH) molecule by collision with helium (He) atoms are investigated. We illustrate the two-dimensional potential energy surface (2D-PES) for the MgOH–He interacting system. The ab initio 2D-PES is computed using the restricted coupled cluster approach with single, double, and perturbative triple excitation connected to an augmented-correlation consistent-polarized valence quadruple zeta Gaussian basis set. One minimum located at (θ = 0; R = 8.25 bohr) on the side of the hydrogen atom is observed. Inelastic cross-sections are investigated for the 13 first fine rotational levels for a total energy up to 100 cm−1. Propensity rules toward odd ΔN and ΔN = Δj are found.



中文翻译:

MgOH的横截面调查(X 2 Σ +)微细结构由氦激发

研究了氢氧化镁(MgOH)分子与氦(He)原子碰撞产生的非弹性精细旋转截面。我们说明了MgOH-He相互作用系统的二维势能面(2D-PES)。在从头2D-PES是使用与连接至增强相关一致极化价四倍ζ电高斯基组单,双,和三微扰激发受限耦合群集方法来计算。观察到一个最小值位于氢原子侧(θ = 0; R = 8.25 bohr)。研究了13个第一精细旋转能级的非弹性横截面,其总能量高达100 cm -1。朝向奇数Δ倾向规则Ñ和Δ ÑĴ中找到。

更新日期:2021-03-09
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