Fourier Transformed Compton Profiles of Organic Molecules

Calculations of the Fourier transform of the directional Compton profile, the reciprocal form factor (r.f.f.), are presented for a number of hydrocarbons. The effect of the quality of the wavefunction on the r.f.f. is considered, and simple localized molecular orbital (l.m.o.) wavefunctions are used to investigate the structure and degree of transferability of directional r.f.fs for ethane, ethylene, acetylene and benzene. The effects of orthogonality between different bonds are shown to be important and the features found are related to the nature of the bonds.