Bound and autoionizing potential energy curves in the CH molecule
Chemical Physics
2025-11-25 v2
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 approaches of multichannel quantum-defect theory. 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 data sets presented as graphs and supplied as tables in the publication supplement.
Keywords
Cite
@article{arxiv.2309.15215,
title = {Bound and autoionizing potential energy curves in the CH molecule},
author = {David Hvizdos and Joshua Forer and Viatcheslav Kokoouline and Chris H Greene},
journal= {arXiv preprint arXiv:2309.15215},
year = {2025}
}