Abstract
The hyperfine structures of heterohalogen fluorides (ClF, BrF, and IF) in their vibronic ground state are calculated by diagonalizing the Hamiltonian matrix including the hyperfine interactions. The Stark and Zeeman effects of the hyperfine structures are studied as well. Perturbations of the Stark and Zeeman sub-levels are observed, and thus, the perturbations selection rules are summarized. The hyperfine-rotation dipole transition moment is calculated and the hyperfine-rotation spectrum is simulated. Compared with other heteronuclear halides, the heterohalogen fluorides exhibit simple hyperfine structure due to the 1/2 nuclear spin and 0 quadrupole of F atom. Therefore, the spectra of the halogen fluorides are relatively simple and easier to be studied experimentally. Our results may provide essential information for further investigations and applications of the heterohalogen fluorides.
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