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Relativistic, quantum-electrodynamic and electron-correlation corrections to the interatomic potential of the CN radical
Russian version
Ryzhkov A. M.1,2, Usov D. P.1, Savelyev I. M.1, Stolyarov A. V.3, Kozhedub Y. S.1, Tupitsyn I. I.1, Shabaev V. M.1,2
1Department of Physics, St. Petersburg State University, St. Petersburg, Russia.
2Konstantinov Petersburg Nuclear Physics Institute, National Research Centre “Kurchatov Institute”, Gatchina, Leningrad region, Russia
3Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia
Email: st054892@student.spbu.ru
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The dependence of the ground-state (X^2Σ+) potential energy of the CN molecule on the internuclear distance was determined using the single-reference coupled-cluster method. Contributions to the electronic energy arising from relativistic effects, including spin-orbit interaction and the Gaunt correction, as well as quantum electrodynamics corrections implemented through a generalized relativistic pseudopotential model, were evaluated. The incorporation of these factors resulted in good agreement between the calculated equilibrium bond distance Re and harmonic vibrational frequency ωe with experimental data. Keywords: relativistic effects, electron-correlation corrections to the interatomic potential of the CN radical.
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