S. O. Tuchin, A. A. Pershin, I. O. Antonov, “The structure of vibrational and rotational levels in the X2Π, A2Σ+, and B2Π electronic states of the CaO+ molecular ion”, Kvantovaya Elektronika, 2025, Volume 55, Number 4,Pages 255

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On the 45th Anniversary of the Samara Branch of the Lebedev Physical Institute of the Russian Academy of Sciences

The structure of vibrational and rotational levels in the X²Π, A²Σ⁺, and B²Π electronic states of the CaO⁺ molecular ion

S. O. Tuchin^a, A. A. Pershin^a, I. O. Antonov^ab

^a Samara Branch of P. N. Lebedev Physical Institute, Russian Academy of Sciences
^b Samara National Research University

Abstract: The paper presents curves of potential energy and dipole moments for the X²Π ground state and low-lying A²Σ⁺ and B²Π excited states of the CaO⁺ ion. They were plotted using multiconfiguration methods of electronic structure calculation subject to spin-orbit interaction. Electron-vibrational-rotational spectra caused by spontaneous transitions between vibrational-rotational levels of the X²Π, A²Σ⁺, and B²Π electronic states of the CaO⁺ cation were synthesized on their basis. The calculation results can be used for simulating the optical cooling of the CaO⁺ molecular ion.

Keywords: molecular ions, ab initio quantum mechanical computational methods, electron excited states, molecular spectra, CaO⁺.

Received: 16.05.2025
Revised: 11.07.2025
Accepted: 19.07.2025