Isotropic and directional Compton profiles for N2, CO and BF

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Abstract
Directional and isotropic Compton profiles for the iso-electronic molecules N2, CO and BF are calculated from near Hartree-Fock quality wavefunctions at several internuclear separations around the equilibrium. It is found that polarization functions must be included in the basis set to obtain quantitative (1 per cent) accuracy in the directional profiles. J II(q), unlike J ⊥(q) and [Jbar](q), clearly distinguishes, at the 1 per cent level, between the different bonding situations in these molecules. The J(0, γ) surface shows that the anisotropies decrease in the sequence N2, CO and BF. Vibrational averaging raises slightly J(0, γ) and [Jbar](0).