Bound and autoionizing potential energy curves in the CH molecule

2023/09/26 by Dávid Hvizdoš, Joshua Forer, Hvizdos, David +5
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Spectroscopy and Structure

paper · pdf · doi:10.48550/arxiv.2309.15215

openalex publication_date 2023/09/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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