一氧化碳分子基态势能曲线的相对论计算和 QED 校正

IF 0.8 4区物理与天体物理 Q4 OPTICS

Optics and Spectroscopy Pub Date : 2024-09-11 DOI:10.1134/S0030400X24040040

N. K. Dulaev, I. I. Tupitsyn, D. P. Usov, A. M. Ryzhkov, V. M. Shabaev

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引用次数: 0

摘要

摘要对一氧化碳（CO）分子在核间距 RAB ∈ [0.5, 30.0] a.u. 范围内的基态 X 1Σ+ 的势能曲线进行了非经验相对论计算。计算以 Dirac-Fock-Sturm 轨道为基础，采用多参量构型相互作用方法进行。在整个指定的距离范围内，通过模型 Lamb 移动算子的方法计算了 CO 能量的多电子量子电动力学修正。得到了量子电动力学修正对 CO 分子的平衡核间距 \(R_{{AB}}^{e}\)、解离能 De 和振动常数 ωe 值的贡献。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Relativistic Calculations of the Potential Energy Curve and QED-Corrections for the Ground State of the CO Molecule

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Relativistic Calculations of the Potential Energy Curve and QED-Corrections for the Ground State of the CO Molecule

A non-empirical relativistic calculation of the potential energy curve of the ground X ¹Σ⁺ state of the carbon monoxide (CO) molecule in the internuclear distances range R_AB ∈ [0.5, 30.0] a.u. is performed. The calculation is carried out by the multireference configuration-interaction method in the basis of the Dirac–Fock–Sturm orbitals. For the entire specified range of distances, multi-electron quantum-electrodynamic corrections to the CO energy are calculated by the method of the model Lamb shift operator. The contributions of the quantum electrodynamic corrections to the value of the equilibrium internuclear distance \(R_{{AB}}^{e}\), the dissociation energy D_e and the vibrational constant ω_e of the CO molecule are obtained.

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来源期刊

Optics and Spectroscopy 物理-光谱学

CiteScore

1.60

自引率

0.00%

发文量

审稿时长

4.5 months

期刊介绍： Optics and Spectroscopy (Optika i spektroskopiya), founded in 1956, presents original and review papers in various fields of modern optics and spectroscopy in the entire wavelength range from radio waves to X-rays. Topics covered include problems of theoretical and experimental spectroscopy of atoms, molecules, and condensed state, lasers and the interaction of laser radiation with matter, physical and geometrical optics, holography, and physical principles of optical instrument making.