Simple Orbitals for Molecular One-Layer Puffs

Abstract

The radial wave equation of an electron in a spherically symmetrical field [Complex chemical formula] (potential field of a molecular one‐layer puff) is solved. For this purpose the outer part of the radial function (r≥ρ) is approximated by the asymptotic expansion of the Whittaker function W_{k, l}+½(y). To improve the accuracy a converging factor is used. A comparison is done with existing exact or approximate calculations on phantom‐center puffs (q₀=0). The results are satisfactory for energies and wavefunctions as well. The influence of the choice of origin on the orbital energy in homonuclear diatomics is discussed. In ``non‐phantom‐'' center puffs (q₀≠0), assuming the bare‐nuclei approach, many inner radial wavefunctions (r≤ρ) were found hydrogenic to a very good approximation.