DOI: 10.1063/5.0177822 ISSN: 0021-9606
Bound and autoionizing potential energy curves in the CH molecule
Dávid Hvizdoš, Joshua Forer, Viatcheslav Kokoouline, Chris H. Greene- Physical and Theoretical Chemistry
- General Physics and Astronomy
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.