Bound and autoionizing potential energy curves in the CH molecule

TL;DR

This paper introduces a novel method for calculating bound and autoionizing potential energy curves in molecules using fixed-nuclei R-matrix data and quantum-defect theory, demonstrated on the CH molecule.

Contribution

It develops a new approach combining multichannel quantum-defect theory with R-matrix data to compute potential curves and autoionizing states in molecules.

Findings

Generated dense potential-curve data for CH

Applied quantum-defect theory to autoionizing states

Provided graphs and tables of potential energy curves

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.