Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2609.15327

Diagonal Born--Oppenheimer correction in strong magnetic fields: finite-difference approach for light diatomic molecules

J. J. Lopez-Rodriguez·T. Zalialiutdinov·D. Solovyev
View original source ↗Read source document ↗Export metadata ↓

Abstract

The influence of the diagonal Born--Oppenheimer correction (DBOC) on the electronic structure of light diatomic molecules subjected to strong magnetic fields is investigated. H$_2$, HeH$^+$, and LiH are considered, using both the Hartree--Fock (HF) approximation and configuration interaction with single and double excitations (CISD). The analysis covers magnetic field strengths up to $B_\parallel = 0.2$ a.u. ($4.7\times10^{4}$~T), relevant to astrophysical conditions near magnetic white dwarfs. Although the correction noticeably shifts total electronic energies, it varies smoothly with internuclear distance and depends only weakly on the field, so that it enters the vibrational transition frequencies as a nearly field-independent offset, shifting the fundamental interval by about $1$~cm$^{-1}$ and the higher levels by up to $15$ cm$^{-1}$. These shifts exceed the $0.1$--$2.0$ cm$^{-1}$ accuracy currently attainable for molecular lines in the atmospheres of magnetic white dwarfs. Comparison of HF and CISD results shows that electron correlation has a non-negligible effect on the DBOC, most pronounced for the strongly ionic LiH bond.

Explore related subjects

physics.atom-ph

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

J. J. Lopez-Rodriguez, T. Zalialiutdinov, D. Solovyev. 2026-09-16. Diagonal Born--Oppenheimer correction in strong magnetic fields: finite-difference approach for light diatomic molecules. https://arxiv.org/abs/2609.15327

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

High-optical-depth, sub-Doppler-width absorption lines at telecom wavelengths in hot, optically driven rubidium vapor

Doppler broadening presents a major limitation for high-resolution spectroscopy and nonlinear optics in room-temperature atomic vapors. Here, we demonstrate the suppression of Doppler broadening accompanied by pronounced absorption on the upper transition of a three-level ladder system, achieved by dressing the intermediate state with a strong control field. As a concrete realization, we study a hot vapor of $^{87}$Rb where the lower transition is driven by a strong control field resonant with the D2 line at a wavelength of 780 nm, while a weak counter-propagating probe field at the telecom C-band wavelength of 1529 nm ($5P_{(3/2)}\leftrightarrow 4D_{(5/2)}$) interrogates the dressed states. We observe absorption features with a resonant optical depth of approximately 4 and a full width at half maximum of about 17 MHz. Remarkably, this corresponds to an order-of-magnitude reduction relative to the Doppler width, while the optical depth on the upper transition of the ladder scheme exceeds that of the Doppler-broadened lower transition. The measured spectra are in good agreement with theoretical modeling. Combining high optical density with sub-Doppler-width absorption lines typically requires laser-cooled atoms, while our approach profits from the experimental simplicity of a hot-vapor platform.

physics.atom-ph↗
arXiv2026

A CSFG-based neural network basis-selection method for large-scale RCI calculations within GRASPG

We present a neural network (NN) basis-selection method for large-scale relativistic configuration interaction (RCI) calculations in GRASPG. The method employs configuration state function generators (CSFGs), each of which generates a set of configuration state functions (CSFs) with the same spin-angular couplings, as the basic selection units for the NN. A constant-orbital feature-elimination strategy removes feature channels whose values remain unchanged across the CSFG pool. The CSFG representation reduces the number of learning units processed by the NN by more than one order of magnitude, while constant-orbital feature elimination further reduces the dimensionality of the NN input. Combined with the high-performance GRASPG framework, the method improves the efficiency of both NN selection and subsequent RCI calculations, maintaining a balance between accuracy and computational cost. In a moderate Ni(12+) benchmark, where the corresponding full-space RCI calculation is still feasible, the CSFs generated by the retained CSFG sets reproduce the full-space RCI results at the few inverse-centimeter level for the target states. For the representative J = 0, even-parity block, the complete workflow reduces the wall time by 75.6 percent, and the peak memory required by a single RCI calculation is reduced by a factor of 10.1. In a larger-scale calculation with a full CSF expansion containing 1.27 x 10^9 CSFs, the method retains only 1.1-1.9 percent of the full-space CSFs and yields energy levels in good agreement with experimental data and other resource-intensive theoretical calculations.

physics.atom-ph↗
arXiv2026

Low-energy positron scattering from metastable helium

Low-energy positron scattering from singlet and triplet metastable He($1s2s$) is investigated using the $R$-matrix propagation method in hyperspherical coordinates. Elastic and positronium-formation cross sections are reported, and near-threshold resonance structures are analyzed in terms of eigenphase sums and the time-delay matrix. For the triplet target, the calculated cross sections are in agreement with available convergent-close-coupling results and display the expected threshold behavior. Beyond the known $S$-wave features, Feshbach resonance series in higher partial waves extending up to highly excited atomic thresholds are systematically identified. The time-delay matrix further uncovers hidden resonances that produce obvious structures in the positronium-formation cross sections.

physics.atom-ph↗