A three-dimensional L2 simulation of the photodetachment spectra of CIHCI− and IHI−

Abstract

We report three-dimensional L2 basis-set calculations of eigenvalues and eigenfunctions of CIHCI and IHI for zero total angular momentum. Comparisons are made to previous calculations of resonance energies and the bound state in IHI. These eigenfunctions are used in simulations of the photodetachment spectra of ClHCl−→CIHCI+e− and IHI−→IHI+e−. The spectra are convoluted with Gaussian weight functions as was done in very recent simulations of Schatz, based on coupled-channel scattering calculations, and in the experiments of Neumark and co-workers.