Abstract
A variation-perturbation formulation is presented for the calculation of the electronic contribution to the rotational energy and magnetic moment of a 1Σ molecule. An application of the method to a one-center single-configuration wave function for hydrogen fluoride is given and compared with a two-center function result. The calculated magnetic moment is found to be 0.9276 nuclear magnetons for the one-center function and 0.6354 nuclear magnetons for the two-center function in comparison with the experimental value of 0.7392 nuclear magnetons. Analysis of the results shows that the nuclear charges make the dominant contribution and that the electronic ``slippage'' is almost complete. Furthermore, the convergence of the variational expansion indicates that a significant improvement in the theoretical value probably requires refinements in the ground-state wave function.
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