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Relativistic calculations of potential energies of low-lying electronic states and transition dipole moments of the OH radical
Russian version
Usov D. P.1, Dulaev N. K.1, Stolyarov A. V.2, Kozhedub Y. S.1, Tupitsyn I. I.1, Shabaev V. M.1,3
1St. Petersburg State University, St. Petersburg, Russia
2Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia
3Konstantinov Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute, Gatchina, Russia
Email: st054876@student.spbu.ru
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Relativistic calculation of molecular properties of low-lying electronic states of the OH radical has been performed using various ab initio quantum chemical methods. This study yielded potential energy curves for electronic states in a wide range of internuclear distances converging toward the three lowest dissociation limits of the OH radical. The dependencies of relativistic corrections, Gaunt contribution, spin-orbit splitting and quantum-electrodynamic correction to the total energy on the internuclear distance have been established for the ground state. Additionally, the dipole moment curve of the ground state was calculated over a wide range of internuclear distances. For electronic states asymptotically approaching the lowest dissociation limit, the transition dipole moment curves were computed for transitions to the ground state, including both spin-allowed and spin-forbidden transitions. The results obtained are important for investigating the processes of hydroxyl molecule formation in the interstellar medium. Keywords: relativistic effects, correlation effects, quantum-electrodynamic corrections, hydroxyl OH.
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