On the calculation of elastic electron scattering cross sections from molecular wavefunctions: CF 4 and CH 4

Abstract

A very efficient method is described for calculating the Born elastic differential scattering cross section with molecular Hartree-Fock wavefunctions. This approach, which is based on Gaussian orbitals, reduces the computational time by about an order of magnitude, and is more stable at high momentum transfer than previous methods. Elastic electron scattering cross sections for CF 4 and CH 4 were calculated with large basis sets and both curves mimic the shapes of the experimental total cross sections for these molecules.