Momentum density maps for molecules

Momentum-space and position-space molecular orbital density functions computed from LCAO-MO-SCF wavefunctions are used to rationalize the shapes of some momentum distributions measured by binary (e,2e) spectroscopy. A set of simple rules is presented which enable one to sketch the momentum density function and the momentum distribution from a knowledge of the position-space wavefunction and the properties and effects of the Fourier Transform and the spherical average. Selected molecular orbitals of H2, N2 and CO2 are used to illustrate this work