Pictures of unbound molecular electrons, including shape-resonant states. Eigenchannel contour maps

Abstract

Eigenchannel wave functions are identified as the continuum analog of discrete-state eigenfunctions familiar from molecular structure calculations. As examples, eigenchannel wave functions are plotted for shape-resonant and nonresonant eigenchannels of N2. Both types of functions show characteristic nodal patterns. The penetration over a narrow energy range of the resonant wave function through a potential barrier into the molecular interior, the key feature of shape-resonant states, is clearly seen for the example of the N2 f-wave-dominated σu shape resonance at 1.2 Ry electron kinetic energy. This visualization of continuum electronic amplitudes should prove to be a significant new tool in the study of continuum electron–molecule dynamics.