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The X2Π and A2Σ+ states of FH+, ClH+ and BrH+: theoretical study of their g -factors and fine/hyperfine structures

Theoretical calculations on the fine, hyperfine and Zeeman (g-factor) parameters are reported for the X2Π and A2Σ+ states of FH+, ClH+ and BrH+. The fine-structure constants [spin–orbit (A), Λ-doubling (p, q) and spin–rotation constants (γ Π, γ Σ)] are evaluated up to second order (via SO/L couplings with several excited states) using a multireference configuration interaction (MRCI) method, a Breit–Pauli Hamiltonian and 6-311++(2d,2pd) basis sets. Hyperfine constants of magnetic and electric type [Frosch–Foley (a, b, c, d) and nuclear quadrupole (eQq 0, eQq 2)] are studied with density functional methods and various basis sets. Magnetic dipole moments (parameterized via g-factors) are calculated in second order like the fine structure constants. The situation is somewhat complex for X2Π since no less than five different g’s have to be evaluated in second order. In general, our results are in good agreement with those reported in the literature, mostly limited to the ground state. Our calculations confirm that, at equilibrium, all second-order properties are dominated by the couplings between the electronic states X and A.