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functions of the diagonal Born-Oppenheimer correction for the X2 and A2Σ+ states of the hydroxyl (OH) radical
Russian version
Saetgaraev A. R.1, Skripnikov L. V.1,2, Tupitsyn I. I.1, Stolyarov A. V.3, Kozhedub Y. S.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
3Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia
Email: st087762@student.spbu.ru
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A high-precision non-empirical calculation of the diagonal Born-Oppenheimer correction (DBOC) to the mass-invariant Born-Oppenheimer potential energy curves of the ground X^2 and excited A^2Σ+ states of the diatomic OH radical is reported. The ab initio calculations were performed using the single-reference coupled-cluster (CC) approach over a wide range of internuclear distances. We investigated the dependence of the DBOC curve on the number of cluster amplitudes included in the treatment (up to CCSDTQ) and on the completeness of the basis set. We found a strong sensitivity of the DBOC correction to the basis set size and the number of excitations accounted for. Numerical agreement of the DBOC values at the dissociation limit with the mass shift of the corresponding isolated atoms is demonstrated. The obtained ab initio DBOC functions enable a simultaneous treatment of all OH isotopologues within a single adiabatic (and/or nonadiabatic) model founded on a mass-invariant set of electronic structure parameters that possess clear physical meaning. Keywords: OH radical, diagonal Born-Oppenheimer correction, non-empirical calculations, electronic structure of molecules.
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