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Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations
Date
2017Type
ArticleAbstract
We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric field are desirable. The potential energy and permanent dipole moment curves for the ground electronic states of LiBe+, LiMg+, NaBe+, and NaMg+ are obtained using the coupled cluster with singles doubles and triples and multireference configuration interaction methods in combination with large all-electron cc-pCVQZ and aug-cc-pCV5Z basis sets. The energies and wave functions of all vibrational states are obtained by solving the Schrodinger equation for nuclei with the B-spline basis set method. To predict the lifetimes of vibrational states, the transition dipole moments, as well as the Einstein coefficients describing spontaneous emission, and the stimulated absorption and emission induced by black body radiation are calculated. Surprisingly, in all studied ions, the lifetimes of the highest excited vibrational states are similar to the lifetimes of the ground vibrational states indicating that highly vibrationally excited ions could be useful for the ultracold experiments requiring long decoherence time. Published by AIP Publishing.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Fedorov, D. A., Barnes, D. K., & Varganov, S. A. (2017). Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations. The Journal of chemical physics, 147(12), 124304. and may be found at https://doi.org/10.1063/1.4986818.
Permanent link
http://hdl.handle.net/11714/5217Additional Information
Journal Title | Journal of Chemical Physics |
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Rights | In Copyright (All Rights Reserved); This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Fedorov, D. A., Barnes, D. K., & Varganov, S. A. (2017). Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations. The Journal of chemical physics, 147(12), 124304. and may be found at https://doi.org/10.1063/1.4986818. |
Rights Holder | Authors |