Numerical Asymptotic Functions in Calculations of Electron-Molecule Scattering

Abstract

Model studies show that variational R-matrix theory and hybrid versions of the Kohn variational method can be organized so that principal computational steps are common to both methods. In order to take advantage of these theoretical developments, a collaboration has been initiated that includes P. G. Burke, at Belfast; C. J. Noble, at the Daresbury Laboratory, England; L. A. Morgan, at Royal Holloway College, England; and the present author. The general plan is to explore and design computational methods for electron-molecule scattering that can be built onto the existing ALCHEMY system¹ of bound state molecular wave function programs. The programs are at present limited to diatomic target molecules, using atomic basis orbitals of exponential form (STOs), augmented by continuum basis functions in the form of spherical Bessel functions and by numerical asymptotic functions (NAFs). Integrals required for calculations on polyatomic target molecules are currently being programmed.