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List of Publications by Department for the Academic Year Theoretical laser cooling feasibility study of ZrH molecule at the fine structure level

Abstract

A theoretical electronic structure calculation of the ZrH molecule is conducted via ab initio Complete Active Space Self Consistent Field and the Multireference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI+Q). Adiabatic potential energy curves (PECs) for the 53 low-lying electronic states in the representations of 2s+1Λ(+/−) and Ω(+/-) for ZrH molecule have been investigated along with the spectroscopic constants Re, Te, ωe, and Be. The rovibrational constants Ev, Bv, Dv, and the abscissa of turning points Rmin and Rmax (up to vibrational level v = 18) are calculated using the canonical functions approach. Based on these investigated data, the Franck−Condon factors, the Einstein coefficient, the radiative lifetimes, and the vibrational branching ratio for the transitions X2 - (1)4X2 - (1)4X2 - (1)2have been calculated. The large value of the radiative lifetimes in (ms) for these transitions proves the non-availability of this molecule for direct laser cooling.

Journal/Conference Information

Frontier in Chemistry,DOI: doi: 10.3389/fchem.2025.1603873, Volume: 10, Issue: 13, Pages Range: 1-11,