## Abstract

By the use of the ab initio CASSCF/(MRCI+Q) calculations in the representation ^{2s+1}Ʌ^{(+/−)}, the adiabatic potential energy curves and the dipole moment curves of the low lying states of the alkaline earth hydride anions (MgH^{−}, CaH^{−}, SrH^{−} and BaH^{−}) have been investigated in their singlet and triplet multiplicities. The spectroscopic parameters T_{e}, R_{e}, ω_{e}, B_{e}, α_{e}, the dipole moment μ_{e}, and the dissociation energy D_{e} have been also calculated for the bound states of the considered molecules. In addition, a systematic investigation of the transition dipole moment curves for the lowest ^{1}Σ^{+}-^{1}Π transitions has been done along with the Franck-Condon factor (FCF) corresponding to the X^{1}Σ^{+}-(1)^{1}Π transition. Using the canonical function approach, a rovibrational study has been performed for finding the rovibrational constants E_{v}, B_{v}, D_{v} and the turning points R_{min} and R_{max} for the ground and different excited bound state. Efficient routes may be achieved via the diagonal FCF for the formation of cold and ultracold alkaline earth hydride anions. PACS N^{o} 31.10. + z, 31.15.A, 31.15.vn, 31.50.Df.

Original language | British English |
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Article number | 117461 |

Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |

Volume | 224 |

DOIs | |

State | Published - 5 Jan 2020 |

## Keywords

- Ab initio calculation
- Dipole moments, Franck-Condon factor, rovibrational calculation, laser cooling
- Electronic structure
- Potential energy curves
- Spectroscopic constants

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