An accurate calculation of the magnetizability of the hydrogen molecule and its dependence on rotation, vibration and isotopic substitution

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Abstract
A variation-perturbation method has been used to calculate the magnetizability of the hydrogen molecule. Values of the quantities x ∥ d, x ⊥ d, x ⊥ p, x and Δ x were obtained for bond lengths in the range 0·6 a 0 ⩽ R ⩽ 10 a 0. The unperturbed wavefunction consisted of an expansion of 80 terms and the first order perturbed wavefunction consisted of an expansion of 65 terms. These functions take explicit account of electron correlation. The results were averaged over the nuclear motion to give the magnetizability and its anisotropy in a number of vibration-rotation states for the H2, HD and D2 molecules. The results are in excellent agreement with experiment. A calculation of the electronic contribution to the rotational g factor gives results which differ from experiment by less than 0·4 per cent.