Ab Initio Reconstruction of Interatomic Potential for the Ground Electronic State of CO Molecule

V. V. Meshkov; Мешков В. В.; E. A. Pazyuk; Пазюк Е. А.; A. V. Stolyarov; Столяров А. В.; D. P. Usov; Усов Д. П.; A. M. Ryzhkov; Рыжков А. М.; I. M. Savelyev; Савельев И. М.; Yu. S. Kozhedub; Кожедуб Ю. С.; N. S. Mosyagin; Мосягин Н. С.; V. M. Shabaev; Шабаев В. М.

doi:10.31857/S0044453723100163

Ab Initio Reconstruction of Interatomic Potential for the Ground Electronic State of CO Molecule

Authors: Meshkov V.V.¹, Pazyuk E.A.¹, Stolyarov A.V.¹, Usov D.P.², Ryzhkov A.M.²^,3, Savelyev I.M.², Kozhedub Y.S.², Mosyagin N.S.³, Shabaev V.M.²^,3
Affiliations:
1. Faculty of Chemistry, Moscow State University
2. Department of Physics, St. Petersburg State University
3. B.P. Konstantinov Petersburg Nuclear Physics Institute, National Research Center “Kurchatov Institute”
Issue: Vol 97, No 10 (2023)
Pages: 1441-1446
Section: СТРОЕНИЕ ВЕЩЕСТВА И КВАНТОВАЯ ХИМИЯ
Submitted: 26.02.2025
Published: 01.10.2023
URL: https://permmedjournal.ru/0044-4537/article/view/668648
DOI: https://doi.org/10.31857/S0044453723100163
EDN: https://elibrary.ru/PVMOAL
ID: 668648

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Abstract
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Abstract

The energy of the ground state of the carbon monoxide molecule has been calculated by multi-configuration methods of self-consistent field (MC-SCF), configuration interaction (MR-CI+Q), and the averaged coupled pair functional (MR-ACPF) on a detailed grid and in a wide range of internuclear distances 0.1 < R < 17.0 Å. The scalar relativistic correction is systematically taken into account using the effective second-order Douglas–Krol–Hess (DKH) Hamiltonian. Quantum electrodynamic (QED) correction to mass invariant potential has been estimated for the first time using a model one-electron operator, which has been built independently for each atom. The calculations have been carried out using the family of correlation-consistent aug-cc-pwCVnZ-DK (n = 3, 4, 5) bases for both atoms followed by extrapolation to the complete basis set (CBS) in the framework of the empirical three-point scheme. The resulting potential has been found to be very close to its semi-empirical counterpart near the equilibrium position and at the dissociation limit. It is expected that the most significant clarification ab initio potential corresponds to the intermediate region 2.0 < R < 4.5 Å, where reliable experimental data are not yet available.

Keywords

ab initio calculations, electronic structure, interatomic potential, relativistic and quantum, electrodynamic correction, carbon monoxide

References

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