Variational R-matrix calculations of e^-+H₂ scattering using numerical asymptotic basis functions

Abstract

Variational R-matrix calculations of elastic electron scattering from the ground state of H2 are reported for the 2 Sigma u+ resonant scattering state at R=1.402a0. The orbital basis set includes exponential functions centred on each nucleus, spherical Bessel functions and numerical functions obtained by integrating asymptotic coupled differential equations. Polarisation response is treated in terms of polarisation pseudo-states.