Abstract
Electronic momentum distributions and Compton profiles have been calculated from minimum basis set SCF wavefunctions for H 2O, H 2O 2, CO, CO 2 and H 2CO. Radial distributions and profiles have also been estimated for these molecules from localized molecular orbitals. The results suggest that (a) the height of the Compton peak, <p −1> , may be as sensitive to the effects of chemical bonding as the kinetic energy, <p 2> /2, and that (b) the virial theorem may provide a more useful criterion than energy minimization in assessing the accuracy of calculated bonding effects and Compton profiles.
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