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Bound and autoionizing potential energy curves in the CH molecule
Dávid Hvizdoš1, Joshua Forer2,3, Viatcheslav Kokoouline2
1Department of Physics and Astronomy and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA.
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.
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