Pseudostates and low-energy electron-molecule collisions: applications to H 2 and N 2

Abstract

A simple procedure for generating pseudostates for low-energy electron-molecule collisions is described which requires only a standard Hartee-Fock program. The technique uses an additional nuclear center to simulate the distortions of the charge cloud of the molecule by a low-energy electron. Calculations are presented for H 2 and N 2 which show that accurate pseudo-orbitals can be obtained by the method. A simple application of the pseudo-state orbitals for low-energy e + H 2 scattering gives results which are in very good accord with experiment and represents the first ab initio treatment of both electron exchange and polarization in an electron-molecule collision.