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Potential energy curves of low-lying states of the CN molecule taking into account relativistic and quantum-electrodynamic corrections
Russian version
Dulaev N. K.1,2, Tupitsyn I. I.1, Usov D. P.1, Kozhedub Y. S.1, Ryzhkov A. M.1,2, Savelyev I. M.1, Shabaev V. M.1,2
1St. Petersburg State University, St. Petersburg, Russia
2Konstantinov Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute, Gatchina, Russia
Email: st069071@student.spbu.ru
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By the method of multireference configuration-interaction in the basis of Dirac-Fock-Sturm orbitals, a relativistic first-principles calculation of the potential energy curves of low-lying X^2Σ+1/2 and A^21/2 states of the CN molecule in the range of internuclear distances 0.8-8.0 Angstrem has been performed. Using the method of the model Lamb shift operator, quantum-electrodynamic corrections to the total energy of the molecule for the given states have also been calculated. The contribution of quantum-electrodynamic corrections to the equilibrium internuclear distance RABe, dissociation energy De, and vibrational constant ωe of the ground state of the CN molecule is considered. Keywords: relativistic effects, correlation effects, quantum electrodynamic corrections, radical CN.
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