Many-body calculations of hyperfine constants in diatomic molecules. I. The ground state of 16OH

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Abstract
Magnetic hyperfine parameters (Frosch and Foley parameters) have been computed for the 2Π ground state of 16OH by use of many-body perturbation theory. The computations are complete to third order in the many-body expansion, and they were repeated for a series of internuclear distances around re to reproduce the vibrational dependencies of the parameters. Parameters were computed for the three lowest vibrational levels, and were found to be within 1%–2% of the very accurate experimental values. The rather strong vibrational dependencies of the parameters were reproduced with accuracies of 80%–90%. Finally, centrifugal distortion corrections to the magnetic hyperfine parameters were also computed, and for the one parameter (dD) observed, the error was about 5%. The vibrational wave functions needed were obtained from a published accurate CI potential curve. Thus, no empirical results are incorporated in the present ab initio calculations.

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