AVERAGE AND DIRECTIONAL COMPTON PROFILES OF $H_{2}O$ FROM SCF AND CI WAVEFUNCTIONS.

Abstract

The expressions necessary for calculating the spherically averaged and directional Compton profiles using Caussian and Slater basis sets have been derived and applied to calculations on the water molecule. The Spherically averaged profile and profiles along the principal axes and several other directions in the molecular plane have been calculated from high-quality wavefunctions at both the SCF and CI levels. Calculations were carried out at 36 points on the molecular potential surface and the results were vibrationally averaged. The anisotropy of the Compton profile, the electron correlation effects, and the vibrational corrections are described.