Bound and autoionizing potential energy curves in the CH molecule

Dávid Hvizdoš; Joshua Forer; Viatcheslav Kokoouline; Chris H Greene

doi:10.1063/5.0177822

Bound and autoionizing potential energy curves in the CH molecule

J Chem Phys. 2023 Dec 14;159(22):224111. doi: 10.1063/5.0177822.

Authors

Dávid Hvizdoš¹, Joshua Forer^{2

3}, Viatcheslav Kokoouline², Chris H Greene¹

Affiliations

¹ Department of Physics and Astronomy and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA.
² Department of Physics, University of Central Florida, Orlando, Florida 32816, USA.
³ Institut des Sciences Moléculaires, Université de Bordeaux, CNRS UMR 5255, 33405 Talence Cedex, France.

PMID: 38084808
DOI: 10.1063/5.0177822

Abstract

This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related multichannel quantum-defect theory approaches. One is applying bound-state boundary conditions to closed-channel asymptotic solution matrices, and the other is searching for resonance positions via eigenphase shift analysis. We apply the method to the CH molecule to produce dense potential-curve datasets presented as graphs and supplied as tables in the publication supplement.